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SummaryGeometryRelated PDB entries

OW6

Summary
Name:6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
Formula:C29 H23 Cl N2 O6
Formal charge:0
Formula weight:530.956 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
OpenEye OEToolkits2.0.76-[(~{E})-2-(4-chlorophenyl)ethenyl]-2-[[(2~{R})-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI1.03InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1
InChIKeyInChI1.03CRHBWGFUPXDNDU-DXPVHIICSA-N
SMILES_CANONICALCACTVS3.385COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(\C=C\c4ccc(Cl)cc4)ccc3n2
SMILESCACTVS3.385COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(C=Cc4ccc(Cl)cc4)ccc3n2
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)/C=C/c4ccc(cc4)Cl)C(=O)O
SMILESOpenEye OEToolkits2.0.7COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)C=Cc4ccc(cc4)Cl)C(=O)O

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PDB entries from 2024-07-10

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