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SummaryGeometryRelated PDB entries

1EK

Summary
Name:{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Formula:C18 H12 Cl N3 O2 S2
Formal charge:0
Formula weight:401.89 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
OpenEye OEToolkits1.7.62-[[5-(3-chloranyl-1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CSc4nnc(c2sc1ccccc1c2Cl)n4c3ccccc3
InChIInChI1.03InChI=1S/C18H12ClN3O2S2/c19-15-12-8-4-5-9-13(12)26-16(15)17-20-21-18(25-10-14(23)24)22(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,23,24)
InChIKeyInChI1.03GNEUDTMFXMASKC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl
SMILESCACTVS3.370OC(=O)CSc1nnc(n1c2ccccc2)c3sc4ccccc4c3Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s3)Cl
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)n2c(nnc2SCC(=O)O)c3c(c4ccccc4s3)Cl

219869

PDB entries from 2024-05-15

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