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- ChemComp-7OM: (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-na... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7OM
NameName: (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide

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Chemical information

Composition
Formula: C22H22N6O / Number of atoms: 51 / Formula weight: 386.45 / Formal charge: 0
Others

5tz3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7OM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TZ3
History
Create componentNov 25, 2016
Modify formulaNov 25, 2016
Initial releaseFeb 22, 2017
Other modificationJun 1, 2020
Modify descriptorAug 22, 2022
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

CACTVS 3.385Cc1cc(N2CCC[CH](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)N3CCCC(C3)C(=O)Nc4ccc5ccccc5c4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N2CCC[C@H](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)N3CCC[C@H](C3)C(=O)Nc4ccc5ccccc5c4

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InChI

InChI 1.06InChI=1S/C22H22N6O/c1-15-11-20(28-22(25-15)23-14-24-28)27-10-4-7-18(13-27)21(29)26-19-9-8-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,26,29)/t18-/m1/s1

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InChIKey

InChI 1.06KSNJADIQOHDVML-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-5tz3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX with [1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(naphthalene-2-yl)piperidine-3-carboxamide

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