Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

1D5

Summary
Name:(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
Formula:C21 H13 Br Cl N O5 S2
Formal charge:0
Formula weight:538.819 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
OpenEye OEToolkits1.7.62-[4-[(2R)-2-(4-bromanylthiophen-2-yl)-3-(5-chloranylthiophen-2-yl)carbonyl-4-oxidanyl-5-oxidanylidene-2H-pyrrol-1-yl]phenyl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3scc(Br)c3)c4sc(Cl)cc4
InChIInChI1.03InChI=1S/C21H13BrClNO5S2/c22-11-8-14(30-9-11)18-17(19(27)13-5-6-15(23)31-13)20(28)21(29)24(18)12-3-1-10(2-4-12)7-16(25)26/h1-6,8-9,18,28H,7H2,(H,25,26)/t18-/m0/s1
InChIKeyInChI1.03ZEPDKZCYASACCD-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.370OC(=O)Cc1ccc(cc1)N2[C@@H](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
SMILESCACTVS3.370OC(=O)Cc1ccc(cc1)N2[CH](c3scc(Br)c3)C(=C(O)C2=O)C(=O)c4sc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CC(=O)O)N2C(C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon