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- ChemComp-MK9: N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: MK9
NameName: N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide

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Chemical information

Composition
Formula: C32H39Cl2N7O4 / Number of atoms: 84 / Formula weight: 656.603 / Formal charge: 0
Others

5usu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5USU
History
Create componentFeb 15, 2017
Modify formulaFeb 15, 2017
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCCCCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O
CACTVS 3.385CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCN(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCN(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C

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InChI

InChI 1.03InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)

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InChIKey

InChI 1.03DNVFTXQYIYFQBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
OpenEye OEToolkits 2.0.6~{N}-[3-[[3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-7-[4-(diethylamino)butylamino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

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PDB entries

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PDB-6c1o:
FGFR1 kinase domain complexed with FIIN-1

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