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- ChemComp-KB4: 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KB4
NameName: 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C16H12ClN5O2 / Number of atoms: 36 / Formula weight: 341.752 / Formal charge: 0
Others

6n47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N47
History
Create componentNov 19, 2018
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl

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InChI

InChI 1.03InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)

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InChIKey

InChI 1.03LHARPASIDWIFEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.64-(2-chloranylpyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-6n47:
The structure of SB-2-204-tubulin complex

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