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- ChemComp-O1Y: N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1Y
NameName: N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide

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Chemical information

Composition
Formula: C22H24Cl2N8O5 / Number of atoms: 61 / Formula weight: 551.383 / Formal charge: 0
Others

6p68

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P68
History
Create componentJun 4, 2019
Initial releaseJun 19, 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 12.01c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC
CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl
OpenEye OEToolkits 2.0.7CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl
OpenEye OEToolkits 2.0.7CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl

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InChI

InChI 1.03InChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30)

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InChIKey

InChI 1.03HSSHOHYWEFZQKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
OpenEye OEToolkits 2.0.7~{N}-[3-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-1-(2-hydroxyethyl)pyrazol-4-yl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-6p68:
Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 22.

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