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- ChemComp-UXP: [(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: UXP
NameName: [(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol

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Chemical information

Composition
Formula: C17H22N8O / Number of atoms: 48 / Formula weight: 354.41 / Formal charge: 0
Others

6x9f

Type: non-polymer / PDB classification: HETAIN / Three letter code: UXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X9F
History
Create componentJun 3, 2020
Initial releaseSep 2, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C1CC1c2cc(nn2)Nc4nc(nc3c4cnn3)N5C(CO)CCCC5
CACTVS 3.385OC[CH]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2
OpenEye OEToolkits 2.0.7c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCCC4CO)C5CC5

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1CCCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5c[nH]nc5n2
OpenEye OEToolkits 2.0.7c1c([nH]nc1Nc2c3c[nH]nc3nc(n2)N4CCCC[C@@H]4CO)C5CC5

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InChI

InChI 1.03InChI=1S/C17H22N8O/c26-9-11-3-1-2-6-25(11)17-20-15(12-8-18-24-16(12)21-17)19-14-7-13(22-23-14)10-4-5-10/h7-8,10-11,26H,1-6,9H2,(H3,18,19,20,21,22,23,24)/t11-/m1/s1

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InChIKey

InChI 1.03YKDFQYJWKSLGGG-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-6-yl}piperidin-2-yl]methanol
OpenEye OEToolkits 2.0.7[(2~{R})-1-[4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-6x9f:
Pseudomonas aeruginosa MurC with AZ8074

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