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- ChemComp-N1A: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1A
NameName: 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C23H29FN8 / Number of atoms: 61 / Formula weight: 436.528 / Formal charge: 0
Others

6oql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OQL
History
Create componentApr 29, 2019
Initial releaseJul 29, 2020
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 12.01C5Cn1c(c(cn1)c2c(F)cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)C(C)CC5
CACTVS 3.385C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
OpenEye OEToolkits 2.0.7CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
OpenEye OEToolkits 2.0.7C[C@@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F

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InChI

InChI 1.03InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1

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InChIKey

InChI 1.03UHCMUGYUWQCODZ-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.75-fluoranyl-~{N}-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6oql:
CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine

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