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- ChemComp-100: 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 100
NameName: 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone

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Chemical information

Composition
Formula: C12H8ClN5O2 / Number of atoms: 28 / Formula weight: 289.677 / Formal charge: 0
Others

1qs4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 100 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1QS4
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / 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 10.04Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3
CACTVS 3.385OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)O

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SMILES CANONICAL

CACTVS 3.385OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)/C=C(/c3n[nH]nn3)\O

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InChI

InChI 1.03InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-

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InChIKey

InChI 1.03LKVXXMOMTRBUQI-WCIBSUBMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
OpenEye OEToolkits 1.5.0(Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-1qs4:
Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone

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