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- ChemComp-XIN: methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}p... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: XIN
NameName: methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
Commentmedication*YM

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Chemical information

Composition
Formula: C31H33N5O4 / Number of atoms: 73 / Formula weight: 539.625 / Formal charge: 0
Others

3c7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C7Q
History
Create componentFeb 20, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem_TPharma / 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 10.04O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
CACTVS 3.341COC(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5

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InChI

InChI 1.03InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-

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InChIKey

InChI 1.03XZXHXSATPCNXJR-ZIADKAODSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
OpenEye OEToolkits 1.5.0methyl (3Z)-3-[[[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]amino]-phenyl-methylidene]-2-oxo-1H-indole-6-carboxylate

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PDB entries

Showing all 4 items

PDB-3c7q:
Structure of VEGFR2 kinase domain in complex with BIBF1120

PDB-5maf:
Crystal structure of MELK in complex with an inhibitor

PDB-5te0:
Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120

PDB-6nec:
STRUCTURE OF RET PROTEIN TYROSINE KINASE DOMAIN IN COMPLEX WITH NINTEDANIB

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