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- ChemComp-631: (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 631
NameName: (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one

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Chemical information

Composition
Formula: C29H28N4O2 / Number of atoms: 63 / Formula weight: 464.558 / Formal charge: 0
Others

4jxf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 631 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JXF
History
Create componentApr 3, 2013
Initial releaseApr 2, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(\C=C\c3ccc(cc3)CN(C)C)nnc5c4
CACTVS 3.370COc1ccc2NC(=O)[C]3(C[CH]3c4ccc5c([nH]nc5c4)C=Cc6ccc(CN(C)C)cc6)c2c1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C=Cc2c3ccc(cc3n[nH]2)C4CC45c6cc(ccc6NC5=O)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C[C@]45c6cc(ccc6NC5=O)OC

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InChI

InChI 1.03InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1

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InChIKey

InChI 1.03DKVKUPRCFKTRIY-IRIFPNPLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
OpenEye OEToolkits 1.7.6(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-2H-indazol-6-yl]-5-methoxy-spiro[1H-indole-3,1'-cyclopropane]-2-one

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PDB entries

Showing all 1 items

PDB-4jxf:
Crystal Structure of PLK4 Kinase with an inhibitor: 400631 ((1R,2S)-2-{3-[(E)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}ETHENYL]-2H-INDAZOL-6-YL}-5'-METHOXYSPIRO[CYCLOPROPANE-1,3'-INDOL]-2'(1'H)-ONE)

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