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- ChemComp-99M: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99M
NameName: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo
Synonyms: RAC-IV-050

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Chemical information

Composition
Formula: C26H29N7O3 / Number of atoms: 65 / Formula weight: 487.554 / Formal charge: 0
Others

5vd5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VD5
History
Create componentApr 11, 2017
Initial releaseApr 4, 2018
Modify synonymsJun 5, 2020
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 12.01c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C
CACTVS 3.385CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O

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InChI

InChI 1.03InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)

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InChIKey

InChI 1.03TVOBVNNUECNRHY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-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-morpholin-4-ylphenyl)amino]-1-[6-(2-oxidanylpropan-2-yl)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-5vd5:
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-050, a MK1775 analougue

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