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SummaryGeometryRelated PDB entries

AVD

Summary
Name:1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C23 H12 Cl2 F2 N2 O5
Formal charge:0
Formula weight:505.255 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits1.5.01-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluoro-phenyl)amino]-4-oxo-quinoline-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4
SMILES_CANONICALCACTVS3.341OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O
SMILESCACTVS3.341OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O
InChIInChI1.03InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
InChIKeyInChI1.03OEMJXSVJXPIFMA-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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