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SummaryGeometryRelated PDB entries

A1A15

Summary
Name:4-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid
Formula:C28 H21 Cl2 F2 N3 O4
Formal charge:0
Formula weight:572.387 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid
OpenEye OEToolkits2.0.74-[(3~{R},5~{S})-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxidanylidene-1~{H}-quinolin-3-yl]pyrazolidin-1-yl]-3,3-bis(fluoranyl)-4-oxidanylidene-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1NC(CC1c1ccc(Cl)cc1)C1=C(c2ccc(Cl)cc2)c2ccccc2NC1=O)C(F)(F)CC(=O)O
InChIInChI1.06InChI=1S/C28H21Cl2F2N3O4/c29-17-9-5-15(6-10-17)22-13-21(34-35(22)27(39)28(31,32)14-23(36)37)25-24(16-7-11-18(30)12-8-16)19-3-1-2-4-20(19)33-26(25)38/h1-12,21-22,34H,13-14H2,(H,33,38)(H,36,37)/t21-,22+/m1/s1
InChIKeyInChI1.06ACPUWFWQFZQIMD-YADHBBJMSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CC(F)(F)C(=O)N1N[C@H](C[C@H]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O
SMILESCACTVS3.385OC(=O)CC(F)(F)C(=O)N1N[CH](C[CH]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=C(C(=O)N2)[C@H]3C[C@H](N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=C(C(=O)N2)C3CC(N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl

250059

PDB entries from 2026-03-04

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