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- ChemComp-5EW: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5EW
NameName: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one

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Chemical information

Composition
Formula: C26H24ClN7O / Number of atoms: 59 / Formula weight: 485.968 / Formal charge: 0
Others

5dsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5EW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DSX
History
Create componentSep 17, 2015
Initial releaseJun 15, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl
CACTVS 3.385CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
OpenEye OEToolkits 1.9.2Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC

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SMILES CANONICAL

CACTVS 3.385CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
OpenEye OEToolkits 1.9.2Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC

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InChI

InChI 1.03InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)

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InChIKey

InChI 1.03UFLRBTMJLDXXGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
OpenEye OEToolkits 1.9.23-[6-chloranyl-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]pyridin-3-yl]-1,4-dimethyl-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-5dsx:
Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one]

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