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- ChemComp-6EQ: 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EQ
NameName: 4-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid

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Chemical information

Composition
Formula: C20H16N2O4 / Number of atoms: 42 / Formula weight: 348.352 / Formal charge: 0
Others

5iwc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6EQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IWC
History
Create componentMar 23, 2016
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1c(O)c(C(O)=O)ccc1NC(=O)Nc2cccc(c2)c3ccccc3
CACTVS 3.385OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(NC(=O)Nc2cccc(c2)c3ccccc3)cc1O
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H16N2O4/c23-18-12-16(9-10-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)

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InChIKey

InChI 1.03FJUJZHPFSHEAMU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
OpenEye OEToolkits 2.0.42-oxidanyl-4-[(3-phenylphenyl)carbamoylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-5iwc:
Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 3 [4-(3-([1,1'-Biphenyl]-3-yl)ureido)-2-hydroxybenzoic acid]

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