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- ChemComp-IXH: 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: IXH
NameName: 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C29H31N7O2 / Number of atoms: 69 / Formula weight: 509.602 / Formal charge: 0
Others

3bea

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IXH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BEA
History
Create componentDec 3, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C
CACTVS 3.341C[CH]1CN(C[CH](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
OpenEye OEToolkits 1.5.0CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
OpenEye OEToolkits 1.5.0C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6

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InChI

InChI 1.03InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+

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InChIKey

InChI 1.03AHBSXTVFKVCNCE-HDICACEKSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 1.5.08-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]amino]-5-oxo-pyrido[6,5-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-3bea:
cFMS tyrosine kinase (tie2 KID) in complex with a pyrimidinopyridone inhibitor

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