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- ChemComp-NC0: 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: NC0
NameName: 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid

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Chemical information

Composition
Formula: C16H14N2O3 / Number of atoms: 35 / Formula weight: 282.294 / Formal charge: 0
Others

7fwi

Type: non-polymer / PDB classification: HETAIN / Three letter code: NC0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWI
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)c1ccccc1NC(=O)N1CCc2ccccc21
CACTVS 3.385OC(=O)c1ccccc1NC(=O)N2CCc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN2C(=O)Nc3ccccc3C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1NC(=O)N2CCc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN2C(=O)Nc3ccccc3C(=O)O

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InChI

InChI 1.06InChI=1S/C16H14N2O3/c19-15(20)12-6-2-3-7-13(12)17-16(21)18-10-9-11-5-1-4-8-14(11)18/h1-8H,9-10H2,(H,17,21)(H,19,20)

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InChIKey

InChI 1.06SEVISWFLUIXPLQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid
OpenEye OEToolkits 2.0.72-(2,3-dihydroindol-1-ylcarbonylamino)benzoic acid

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PDB entries

Showing all 4 items

PDB-7fwi:
Crystal Structure of human FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=18.1696 microM

PDB-7fxd:
Crystal Structure of human FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=18.1696 microM

PDB-7fy7:
Crystal Structure of human FABP4 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=26.3725 microM

PDB-7fzu:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid, i.e. SMILES c12N(C(=O)Nc3c(cccc3)C(=O)O)C=Cc1cccc2 with IC50=18.1696 microM

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