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- ChemComp-WZZ: (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZZ
NameName: (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate

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Chemical information

Composition
Formula: C17H23N5O2 / Number of atoms: 47 / Formula weight: 329.397 / Formal charge: 0
Others

8h6t

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H6T
History
Create componentOct 25, 2022
Initial releaseFeb 22, 2023
External linksUniChem / ChemSpider / 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 12.01CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[NH]1
CACTVS 3.385CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3ccccn3)c2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)Nc3ccccn3

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2
OpenEye OEToolkits 2.0.7CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)Nc3ccccn3

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InChI

InChI 1.06InChI=1S/C17H23N5O2/c1-11(2)19-17(23)24-13-7-6-12(9-13)14-10-16(22-21-14)20-15-5-3-4-8-18-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,19,23)(H2,18,20,21,22)/t12-,13+/m0/s1

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InChIKey

InChI 1.06RNCRMJAZEFHCPK-QWHCGFSZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
OpenEye OEToolkits 2.0.7[(1~{R},3~{S})-3-[3-(pyridin-2-ylamino)-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-propan-2-ylcarbamate

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PDB entries

Showing all 1 items

PDB-8h6t:
Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor

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