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- ChemComp-7H2: (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7H2
NameName: (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile

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Chemical information

Composition
Formula: C18H13ClF3N5O / Number of atoms: 41 / Formula weight: 407.777 / Formal charge: 0
Others

5tpa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7H2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TPA
History
Create componentOct 24, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O
CACTVS 3.385CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N

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InChI

InChI 1.03InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1

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InChIKey

InChI 1.03PXLJMGCNGCDJTO-CMPLNLGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
OpenEye OEToolkits 2.0.6(1~{R},2~{R})-2-[2-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-5tpa:
Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500)

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