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- ChemComp-CP9: 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: CP9
NameName: 3-[4-(2-methyl-imidazo[4,5-C]pyridin-1-yl)benzyl]-3H-benzothiazol-2-one
Synonyms: CP-94,707

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Chemical information

Composition
Formula: C21H16N4OS / Number of atoms: 43 / Formula weight: 372.443 / Formal charge: 0
Others

1tv6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CP9 / Model coordinates PDB-ID: 1TV6
History
Create componentJun 29, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
CACTVS 3.341Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
OpenEye OEToolkits 1.5.0Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O

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SMILES CANONICAL

CACTVS 3.341Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
OpenEye OEToolkits 1.5.0Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O

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InChI

InChI 1.03InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

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InChIKey

InChI 1.03WUOLYUKMMRCXGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one
OpenEye OEToolkits 1.5.03-[[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl]-1,3-benzothiazol-2-one

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PDB entries

Showing all 1 items

PDB-1tv6:
HIV-1 Reverse Transcriptase Complexed with CP-94,707

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