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- ChemComp-M84: 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: M84
NameName: 3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid

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Chemical information

Composition
Formula: C16H15NO3 / Number of atoms: 35 / Formula weight: 269.295 / Formal charge: 0
Others

2xaq

Type: non-polymer / PDB classification: HETAIN / Three letter code: M84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XAQ
History
Create componentMar 31, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 10.04O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2
CACTVS 3.352OC(=O)CCc1ccc(NC(=O)c2ccccc2)cc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CCc1ccc(NC(=O)c2ccccc2)cc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H15NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,17,20)(H,18,19)

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InChIKey

InChI 1.03YJZMWAPBBIMKSU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid
OpenEye OEToolkits 1.6.13-(4-benzamidophenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-2xaq:
Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2584, 13b)

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