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1E7

Summary
Name:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Formula:C15 H13 Cl N2 O4 S
Formal charge:0
Formula weight:352.793 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
OpenEye OEToolkits1.7.66-[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
InChIInChI1.03InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyInChI1.03XMYZLTXLDRMRAM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILESCACTVS3.370COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl
SMILESOpenEye OEToolkits1.7.6COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl

219140

PDB entries from 2024-05-01

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