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- ChemComp-8IN: [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-PROPYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IN
NameName: [3-(1-benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-propyl-]-phosphonic acid

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Chemical information

Composition
Formula: C21H25N2O5P / Number of atoms: 54 / Formula weight: 416.407 / Formal charge: 0
Others

1db4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8IN / Model coordinates PDB-ID: 1DB4
History
Create componentNov 4, 1999
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=P(O)(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)Cc3ccccc3
CACTVS 3.341Cc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N

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SMILES CANONICAL

CACTVS 3.341Cc1n(Cc2ccccc2)c3ccc(OCCC[P](O)(O)=O)cc3c1CC(N)=O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1Cc3ccccc3)OCCCP(=O)(O)O)CC(=O)N

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InChI

InChI 1.03InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)

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InChIKey

InChI 1.03AQEYCNKFBRLUOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid
OpenEye OEToolkits 1.5.03-[3-(2-amino-2-oxo-ethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxypropylphosphonic acid

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PDB entries

Showing all 1 items

PDB-1db4:
HUMAN S-PLA2 IN COMPLEX WITH INDOLE 8

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