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- ChemComp-IDA: (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IDA
NameName: (2-carbamoylmethyl-5-propyl-octahydro-indol-7-yl)acetic acid

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Chemical information

Composition
Formula: C15H18N2O3 / Number of atoms: 38 / Formula weight: 274.315 / Formal charge: 0
Others

1oxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IDA / Model coordinates PDB-ID: 1OXL
History
Create componentApr 9, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / 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(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC
CACTVS 3.341CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1
OpenEye OEToolkits 1.5.0CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N

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SMILES CANONICAL

CACTVS 3.341CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1
OpenEye OEToolkits 1.5.0CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N

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InChI

InChI 1.03InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

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InChIKey

InChI 1.03OMLOGGCSARAIGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[2-(2-amino-2-oxoethyl)-5-propyl-1H-indol-7-yl]acetic acid
OpenEye OEToolkits 1.5.02-[2-(2-amino-2-oxo-ethyl)-5-propyl-1H-indol-7-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1oxl:
INHIBITION OF PHOSPHOLIPASE A2 (PLA2) BY (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)-ACETIC ACID (INDOLE): CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN PLA2 FROM RUSSELL'S VIPER AND INDOLE AT 1.8 RESOLUTION

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