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- ChemComp-O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: O21
NameName: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

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Chemical information

Composition
Formula: C30H36Cl2N8O4 / Number of atoms: 80 / Formula weight: 643.564 / Formal charge: 0
Others

6p69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P69
History
Create componentJun 4, 2019
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / 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 12.01C(CN1CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C
CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl
OpenEye OEToolkits 2.0.7CN1CCN(CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl
OpenEye OEToolkits 2.0.7CN1CCN(CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl

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InChI

InChI 1.03InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35)

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InChIKey

InChI 1.03QBUHMHIIROCODG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6p69:
Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 11.

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