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SummaryGeometryRelated PDB entries

073

Summary
Name:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C32 H28 F2 N3 O5 P
Formal charge:0
Formula weight:603.552 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
OpenEye OEToolkits1.5.0[[4-[(E,2R)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O
SMILES_CANONICALCACTVS3.341COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45
SMILESCACTVS3.341COC(=O)c1ccc(cc1)[C](CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4
SMILESOpenEye OEToolkits1.5.0COC(=O)c1ccc(cc1)C(CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4
InChIInChI1.03InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
InChIKeyInChI1.03GWWTUJWRRCTCSI-AOCUTKQBSA-N

224931

PDB entries from 2024-09-11

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