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- ChemComp-YY6: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YY6
NameName: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C30H39Cl2N7O4 / Number of atoms: 82 / Formula weight: 632.581 / Formal charge: 0
Others

5uom
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UOM
History
Create componentFeb 3, 2017
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl

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InChI

InChI 1.03InChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1

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InChIKey

InChI 1.03DAHHYLCBKDFNAT-MAIVGLDJSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.63-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-7-(cyclohexylamino)-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4~{H}-pyrimido[4,5-d]pyrimidin-2-one

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PDB entries

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PDB-6c1c:
FGFR1 kinase complex with inhibitor SN37116

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