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- ChemComp-9ZY: 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZY
NameName: 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid

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Chemical information

Composition
Formula: C20H13ClN2O4 / Number of atoms: 40 / Formula weight: 380.781 / Formal charge: 0
Others

5wbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBV
History
Create componentJun 30, 2017
Initial releaseJul 19, 2017
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 12.01O=C(c4cc(n3c1OC(C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O
CACTVS 3.385CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=O)Oc2n(nc(c3ccccc3)c12)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl)c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H13ClN2O4/c1-11-9-16(24)27-19-17(11)18(12-5-3-2-4-6-12)22-23(19)13-7-8-15(21)14(10-13)20(25)26/h2-10H,1H3,(H,25,26)

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InChIKey

InChI 1.03KSHVOJYZCBOEDY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
OpenEye OEToolkits 2.0.62-chloranyl-5-(4-methyl-6-oxidanylidene-3-phenyl-pyrano[2,3-c]pyrazol-1-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-5wbv:
Crystal Structure of the SET Domain of Human SUV420H1 In Complex With Inhibitor

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