# # This file lists small molecules (ligands) that are frequently # added into crystallization buffer as agents in order to aid # crystallization. Normally, they should be ignored in PISA analysis # of oligomeric state. # # Only 1st column ("PDB HETcode") is used. When adding additional # data, other columns may be left empty. Empty lines and spaces are # ignored. # # The original list is provided by Dr. Anna Panchenko and # Dr. Ratna Thangudu from NIH/NCBI. # # PDB HETcode, Chemical Name, Formula BE7, (4-CARBOXYPHENYL)(CHLORO)MERCURY,C7 H5 O2 CL1 HG1 MRD, "(4R)-2-METHYLPENTANE-2,4-DIOL",C6 H14 O2 MHA, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID,C6 H10 N2 O5 BU3, "(R,R)-2,3-BUTANEDIOL",C4 H10 O2 EDO, "1,2-ETHANEDIOL",C2 H6 O2 PGO, "1,2-PROPANEDIOL",C3 H8 O2 BU2, "1,3-BUTANEDIOL",C4 H10 O2 PDO, "1,3-PROPANEDIOL",C3 H8 O2 BU1, "1,4-BUTANEDIOL",C4 H10 O2 PG6, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE,C12 H26 O6 1BO, 1-BUTANOL,C4 H10 O1 PE7, 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL,C14 H30 O7 S1 PG5, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE,C8 H18 O4 TFP, 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE,C21 H24 N3 F3 S1 DHD, "2,4-DIHYDROXY-5-OXO-HEXA-2,3-DIENOIC ACID",C5 H4 O6 PEU, "2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL",C55 H112 O28 TRS, "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",C4 H12 N1 O3 TAU, 2-AMINOETHANESULFONIC ACID,C2 H7 N1 O3 S1 SBT, 2-BUTANOL,C4 H10 O1 SAL, 2-HYDROXYBENZOIC ACID,C7 H6 O3 MPD, "2-METHYL-2,4-PENTANEDIOL",C6 H14 O2 IOH, "2-PROPANOL, ISOPROPANOL",C3 H8 O1 IPA, "2-PROPANOL, ISOPROPANOL",C3 H8 O1 PGE, 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL,C6 H14 O4 PIG, 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL,C6 H14 O4 B3P, "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",C11 H26 N2 O6 BTB, "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL- PROPANE-1,3-DIOL",C8 H19 N1 O5 NHE, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID,C8 H17 N1 O3 S1 C8E, 2-{2-[2-(2-OCTYLOXYETHOXY)-ETHOXYL]-ETHOXY}ETHANOL,C16 H34 O5 OTE, 2-{2-[2-(2-OCTYLOXYETHOXY)-ETHOXYL]-ETHOXY}ETHANOL,C16 H34 O5 PE4, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL,C16 H34 O8 XPE, "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL",C20 H42 O11 PE8, "3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL",C16 H34 O9 P33, "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL",C14 H30 O8 N8E, "3,6,9,12,15-PENTAOXATRICOSAN-1-OL",C18 H38 O6 2OS, 3-N-OCTANOYLSUCROSE,C20 H36 O12 1PS, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE,C8 H11 N1 O3 S1 CPS, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE,C32 H58 N2 O7 S1 DMX, 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE,C12 H19 N1 O3 S1 MPO, 3[N-MORPHOLINE]PROPANE SULFONIC ACID,C7 H15 N1 O4 S1 GCD, "4,5-DEHYDRO-D-GLUCURONIC ACID",C6 H8 O7 IDT, "4,5-DEHYDRO-L-IDURONIC ACID",C6 H8 O7 DXG, 4-DEOXYGLUCARATE,C6 H8 O7 CM5, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE,C23 H42 O11 ACA, 6-AMINOHEXANOIC ACID,C6 H13 N1 O2 ACT, ACETATE ION,C2 H3 O2 ACN, ACETONE,C3 H6 O1 CCN, ACETONITRILE,C2 H3 N1 AGC, ALPHA-D-GLUCOSE,C6 H12 O6 GLC, ALPHA-D-GLUCOSE,C6 H12 O6 MAN, ALPHA-D-MANNOSE,C6 H12 O6 DR6, "ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]- OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL",C74 H142 O31 NH4, AMMONIUM ION,H4 N1 AZI, AZIDE ION,N3 BNG, B-NONYLGLUCOSIDE,C15H30O6 BOG, B-OCTYLGLUCOSIDE,C14 H28 O6 LAK, BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE,C12 H22 O11 BGC, BETA-D-GLUCOSE,C6 H12 O6 BMA, BETA-D-MANNOSE,C6 H12 O6 BCN, BICINE,C6 H13 N1 O4 BRO, BROMO GROUP,BR1 CAC, CACODYLATE ION,C2 H6 O2 AS1 1- CBX, CARBOXY GROUP,C1 H1 O2 FMT, CARBOXY GROUP,C1 H1 O2 ACY, CARBOXYMETHYL GROUP,C2 H3 O2 CBM, CARBOXYMETHYL GROUP,C2 H3 O2 CLO, CHLORO GROUP,CL1 FCL, CITRATE ANION,C6 H5 O7 3- CIT, CITRIC ACID,C6 H8 O7 3CO, COBALT (III) ION,CO1 NCO, COBALT HEXAMMINE ION,H18 N6 CO1 CU1, COPPER (I) ION,CU1 CYN, CYANIDE GROUP,C1 N1 CYN, CYANIDE ION,C1 N1 MA4, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE,C24 H44 O11 BTC, CYSTEINE,C3 H7 N1 O2 S1 CYS, CYSTEINE,C3 H7 N1 O2 S1 TAR, D(-)-TARTARIC ACID,C4 H6 O6 GLO, D-GLUCOSE IN LINEAR FORM,C6 H12 O6 MTL, D-MANNITOL,C6 H14 O6 DPR, D-PROLINE,C5 H9 N1 O2 SOR, D-SORBITOL,C6 H14 O6 SYL, D-XYLITOL,C7 H16 O5 DMU, DECYL-BETA-D-MALTOPYRANOSIDE,C22 H42 O11 DDQ, "DECYLAMINE-N,N-DIMETHYL-N-OXIDE",C12 H27 N1 O1 DMS, DIMETHYL SULFOXIDE,C2 H6 O1 S1 DMF, DIMETHYLFORMAMIDE,C3 H7 N1 O1 DIO, DIOXANE,C4 H8 O2 DOX, DIOXANE,C4 H8 O2 12P, DODECAETHYLENE GLYCOL,C24 H50 O13 SDS, DODECYL SULFATE,C12 H26 O4 S1 LMT, DODECYL-BETA-D-MALTOSIDE,C24 H46 O11 EOH, ETHANOL,C2 H6 O1 EEE, ETHYL ACETATE,C4 H8 O2 EDO, ETHYLENE GLYCOL,C2 H6 O2 EGL, ETHYLENE GLYCOL,C2 H6 O2 FLO, FLUORO GROUP,F1 TRT, FRAGMENT OF TRITON X-100,C21 H36 O4 CYS, FREE CYSTEINE,C3 H7 N1 O2 S1 FCY, FREE CYSTEINE,C3 H7 N1 O2 S1 FRU, FRUCTOSE, C6 H12 O6 GBL, GAMMA-BUTYROLACTONE,C4 H6 O2 GLC, GLUCOSE,C6 H12 O6 GOL, GLYCEROL,C3 H8 O3 GLY, GLYCINE,C2 H5 N1 O2 GPX, GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE,C10 H14 N5 O13 P3 HTO, "HEPTANE-1,2,3-TRIOL",C7 H16 O3 HTG, HEPTYL 1-THIOHEXOPYRANOSIDE,C13 H26 O5 S1 B7G, HEPTYL-BETA-D-GLUCOPYRANOSIDE,C13 H26 O6 C10, HEXAETHYLENE GLYCOL MONODECYL ETHER,C22 H46 O7 16D, "HEXANE-1,6-DIAMINE",C6 H16 N2 HEZ, "HEXANE-1,6-DIOL",C6 H14 O2 IOD, IODIDE ION,I1 IDO, IODO GROUP,I1 IOD, IODO GROUP,I1 ICI, ISOCITRIC ACID,C6 H8 O7 ICT, ISOCITRIC ACID,C6 H8 O7 IPA, ISOPROPYL ALCOHOL,C3 H8 01 TLA, L(+)-TARTARIC ACID,C4 H6 O6 LAT, LACTOSE,C12 H22 O11 LBT, LACTOSE,C12 H22 O11 LDA, LAURYL DIMETHYLAMINE-N-OXIDE,C14 H31 N1 O1 MN3, MANGANESE (III) ION,MN1 MRY, MESO-ERYTRHITOL,C4 H10 O4 MOH, METHANOL,C1 H4 O1 BEQ, "N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT",C19 H38 N2 O3 C15, "N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE",C17 H38 N1 O3 S1 MG8, N-OCTANOYL-N-METHYLGLUCAMINE,C15 H31 N1 O6 POL, N-PROPANOL,C3 H8 O1 NO3, NITRATE ION,N1 O3 JEF, O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENEGLYCOL 500),C31 H65 N1 O10 P4C, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL,C14 H28 O8 CE1, O-DODECANYL OCTAETHYLENE GLYCOL,C28 H58 O9 DIA, "OCTANE 1,8-DIAMINE",C8 H20 N2 CXE, PENTAETHYLENE GLYCOL MONODECYL ETHER,C20 H42 O6 IPH, PHENOL,C6 H6 O1 PIN, "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)",C8 H18 N2 O6 S2 15P, POLYETHYLENE GLYCOL (N=34),C69 H140 O35 CRY, "PROPANE-1,2,3-TRIOL",C3 H8 O3 GOL, "PROPANE-1,2,3-TRIOL",C3 H8 O3 PGR, "R-1,2-PROPANEDIOL",C3 H8 O2 PGO, "S-1,2-PROPANEDIOL",C3 H8 O2 PGQ, "S-1,2-PROPANEDIOL",C3 H8 O2 SPD, SPERMIDINE,C7 H19 N3 SPK, SPERMINE (FULLY PROTONATED FORM),C10 H30 N4 4+ SPM, SPERMINE,C10 H26 N4 SUC, SUCROSE,C12 H22 O11 SO4, SULFATE ANION,O4 S1 SUL, SULFATE ANION,O4 S1 SO4, SULFATE ION,O4 S1 TBU, TERTIARY-BUTYL ALCOHOL,C4 H10 O1 TMA, TETRAMETHYLAMMONIUM ION,C4 H12 N1 1+ TEP, THEOPHYLLINE,C7 H8 N4 O2 SCN, THIOCYANATE ION,C1 N1 S1 TRE, TREHALOSE,C12 H22 O11 PGE, TRIETHYLENE GLYCOL,C6 H14 O4 ETF, TRIFLUOROETHANOL,C2 H3 O1 F3 144, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM,C4 H12 N1 O3 UMQ, UNDECYL-MALTOSIDE,C23 H44 O11 URE, UREA,C1 H4 N2 O1 YT3, YTTRIUM (III) ION,Y1 ZN2, ZINC ION ON 3-FOLD CRYSTAL AXIS,ZN1 FE2, FE (II) ION,FE1 3NI, NICKEL (III) ION,NI1 AL, ALUMINUM ION,AL1 BA, BARIUM ION,BA1 BR, BROMIDE ION,BR1 BR, BROMO GROUP,BR1 CD, CADMIUM ION,CD1 CA, CALCIUM ION,CA1 CM, CARBOXYMETHYL GROUP,C2 H3 O2 CS, CESIUM ION,CS1 CL, CHLORIDE ION,CL1 CL, CHLORO GROUP,CL1 CO, COBALT (II) ION,CO1 CU, COPPER (II) ION,CU1 CN, CYANIDE GROUP,C1 N1 FE, FE (III) ION,FE1 PB, LEAD (II) ION,PB1 LI, LITHIUM ION,LI1 MG, MAGNESIUM ION,MG1 MN, MANGANESE (II) ION,MN1 HG, MERCURY (II) ION,HG1 NI, NICKEL (II) ION,NI1 RB, RUBIDIUM ION,RB1 AG, SILVER ION,AG1 1+ NA, SODIUM ION,NA1 SR, STRONTIUM ION,SR1 Y1, YTTRIUM ION,Y1 ZN, ZINC ION ON 3-FOLD CRYSTAL AXIS,ZN1 ZN, ZINC ION,ZN1 F, FLUORIDE ION,F1 F, FLUORO GROUP,F1 K, POTASSIUM ION,K1