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- ChemComp-LCI: [4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LCI
NameName: [4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium

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Chemical information

Composition
Formula: C18H26FN6 / Number of atoms: 51 / Formula weight: 345.438 / Formal charge: 1
Others

6gzd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LCI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GZD
History
Create componentJul 4, 2018
Initial releaseAug 29, 2018
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 3.385Cn1ncc(c1CC2CC2)c3nc(N[CH]4CC[CH]([NH3+])CC4)ncc3F
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)c2c(cnc(n2)NC3CCC(CC3)[NH3+])F)CC4CC4

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(c1CC2CC2)c3nc(N[C@H]4CC[C@H]([NH3+])CC4)ncc3F
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)c2c(cnc(n2)NC3CCC(CC3)[NH3+])F)CC4CC4

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InChI

InChI 1.03InChI=1S/C18H25FN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/p+1/t12-,13-

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InChIKey

InChI 1.03YSPIHUWHLMNFOV-JOCQHMNTSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium

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PDB entries

Showing all 3 items

PDB-6gzd:
Crystal structure of Human CSNK1A1 with A86

PDB-6gzh:
Crystal Structure of Human CDK9/cyclinT1 with A86

PDB-6gzm:
Crystal Structure of Human CKIdelta with A86

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