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- ChemComp-7P4: [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7P4
NameName: [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone

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Chemical information

Composition
Formula: C18H15F4N5O / Number of atoms: 43 / Formula weight: 393.338 / Formal charge: 0
Others

5tzw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7P4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TZW
History
Create componentNov 28, 2016
Initial releaseFeb 22, 2017
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 12.01n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(F)c(cc3)F)=O)C4)F
CACTVS 3.385Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)F)F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)F)F)(F)F

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InChI

InChI 1.03InChI=1S/C18H15F4N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-13(19)14(20)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1

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InChIKey

InChI 1.03OBFMVPFVQFWXGP-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone
OpenEye OEToolkits 2.0.6[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-[3,4-bis(fluoranyl)phenyl]methanone

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PDB entries

Showing all 1 items

PDB-5tzw:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3,4-difluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine

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