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Summary
Name:5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid
Formula:C29 H21 N O6
Formal charge:0
Formula weight:479.48 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.75-[(4-methylphenyl)methylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H21NO6/c1-16-2-4-17(5-3-16)15-30-28(33)18-6-9-21(24(12-18)29(34)35)27-22-10-7-19(31)13-25(22)36-26-14-20(32)8-11-23(26)27/h2-14,31H,15H2,1H3,(H,30,33)(H,34,35)
InChIKeyInChI1.03ZZMIQNRGHIJJKN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
SMILESCACTVS3.385Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O

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PDB entries from 2024-11-06

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