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- ChemComp-KZQ: (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZQ
NameName: (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C19H16FN5O2 / Number of atoms: 43 / Formula weight: 365.361 / Formal charge: 0
Others

4pnk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PNK
History
Create componentMay 28, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01Fc1ccc(cc1)C4NC(=O)NC(=C4C(=O)Nc2cc3cnnc3cc2)C
CACTVS 3.385CC1=C([CH](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6CC1=C(C(NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H](NC(=O)N1)c2ccc(F)cc2)C(=O)Nc3ccc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6CC1=C([C@@H](NC(=O)N1)c2ccc(cc2)F)C(=O)Nc3ccc4c(c3)c[nH]n4

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InChI

InChI 1.03InChI=1S/C19H16FN5O2/c1-10-16(17(24-19(27)22-10)11-2-4-13(20)5-3-11)18(26)23-14-6-7-15-12(8-14)9-21-25-15/h2-9,17H,1H3,(H,21,25)(H,23,26)(H2,22,24,27)/t17-/m0/s1

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InChIKey

InChI 1.03HEAIGWIZTYAQTC-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6(4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4pnk:
G protein-coupled receptor kinase 2 in complex with GSK180736A

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