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- ChemComp-M5V: 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: M5V
NameName: 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H17ClN6 / Number of atoms: 45 / Formula weight: 388.853 / Formal charge: 0
Others

6oco

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OCO
History
Create componentMar 26, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N
CACTVS 3.385Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N

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InChI

InChI 1.03InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1

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InChIKey

InChI 1.03LYMCCCUAFBZMES-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
OpenEye OEToolkits 2.0.74-[(1~{S},4~{S})-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridin-3-yl-pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-6oco:
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6

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