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- ChemComp-98G: 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 98G
NameName: 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

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Chemical information

Composition
Formula: C26H30N8O2 / Number of atoms: 66 / Formula weight: 486.569 / Formal charge: 0
Others

5vd9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VD9
History
Create componentApr 9, 2017
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CCN(C)CC4)cc5
CACTVS 3.385C[CH](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
OpenEye OEToolkits 2.0.6CC(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O

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InChI

InChI 1.03InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m1/s1

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InChIKey

InChI 1.03FMCQFFXZPOWFBR-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits 2.0.66-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-[(1~{R})-1-oxidanylethyl]pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one

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PDB entries

Showing all 1 items

PDB-5vd9:
Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue

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