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- ChemComp-627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 627
NameName: N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-C]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide
Synonyms: Danusertib; PHA-739358

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Chemical information

Composition
Formula: C26H30N6O3 / Number of atoms: 65 / Formula weight: 474.555 / Formal charge: 0
Others

2j50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 627 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2J50
History
Create componentSep 8, 2006
Modify descriptorJun 4, 2011
Modify synonymsJul 22, 2015
Modify value orderJul 22, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5
CACTVS 3.385CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC

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InChI

InChI 1.03InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

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InChIKey

InChI 1.03XKFTZKGMDDZMJI-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide
OpenEye OEToolkits 1.7.6N-[5-[(2R)-2-methoxy-2-phenyl-ethanoyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

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PDB entries

Showing all 6 items

PDB-2j50:
Structure of Aurora-2 in complex with PHA-739358

PDB-2v7a:
Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358

PDB-4qo9:
MST3 IN COMPLEX WITH Danusertib

PDB-5i9z:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with danusertib (PHA739358)

PDB-8sso:
AurA bound to danusertib and inhibiting monobody Mb2

PDB-8ssp:
AurA bound to danusertib and activating monobody Mb1

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