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- ChemComp-741: 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 741
NameName: 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile

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Chemical information

Composition
Formula: C27H29ClN6O3S / Number of atoms: 67 / Formula weight: 553.076 / Formal charge: 0
Others

3f5p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 741 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F5P
History
Create componentNov 6, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4
CACTVS 3.341COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N
OpenEye OEToolkits 1.5.0Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N
OpenEye OEToolkits 1.5.0Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC

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InChI

InChI 1.03InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)

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InChIKey

InChI 1.03QEMHSTOIAUCOQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile
OpenEye OEToolkits 1.5.04-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-3f5p:
Complex Structure of Insulin-like Growth Factor Receptor and 3-Cyanoquinoline Inhibitor

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