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- ChemComp-I4A: 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: I4A
NameName: 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

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Chemical information

Composition
Formula: C22H22N2O3 / Number of atoms: 49 / Formula weight: 362.422 / Formal charge: 0
Others

3fr5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FR5
History
Create componentJan 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
CACTVS 3.341NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cccc(Cn2c3CCCCCc3c4cccc(C(O)=O)c24)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3

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InChI

InChI 1.03InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)

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InChIKey

InChI 1.03GKBQRPKZHUFGOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
OpenEye OEToolkits 1.5.05-[(3-aminocarbonylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3fr5:
N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte Fatty-Acid Binding Protein (A-FABP) inhibitors

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