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- ChemComp-YY5: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: YY5
NameName: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C27H35Cl2N7O4 / Number of atoms: 75 / Formula weight: 592.517 / Formal charge: 0
Others

5uol
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UOL
History
Create componentFeb 3, 2017
Modify formulaFeb 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)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O
CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([CH]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl
OpenEye OEToolkits 2.0.6CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C

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InChI

InChI 1.03InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1

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InChIKey

InChI 1.03YDGYWUOFQSHNPV-DVBCCOPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.63-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(propan-2-ylamino)-4~{H}-pyrimido[4,5-d]pyrimidin-2-one

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PDB-6c18:
FGFR1 kinase complex with inhibitor SN37115

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