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- ChemComp-ABZ: 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAM... -

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Basic information

EntryDatabase: PDB chemical components / ID: ABZ
NameName: 4-[4-amino-6-(5-chloro-1H-indol-4-ylmethyl)-[1,3,5]triazin-2-ylamino]-benzonitrile

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Chemical information

Composition
Formula: C19H14ClN7 / Number of atoms: 41 / Formula weight: 375.814 / Formal charge: 0
Others

1s9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ABZ / Model coordinates PDB-ID: 1S9G
History
Create componentDec 7, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N
CACTVS 3.341Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl

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SMILES CANONICAL

CACTVS 3.341Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl

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InChI

InChI 1.03InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

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InChIKey

InChI 1.03SOKOHDQTKSROQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
OpenEye OEToolkits 1.5.04-[[4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

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PDB entries

Showing all 1 items

PDB-1s9g:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394.

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