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- ChemComp-5WR: (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WR
NameName: (4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide

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Chemical information

Composition
Formula: C28H31F3N6O / Number of atoms: 69 / Formula weight: 524.581 / Formal charge: 0
Others

5fdp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FDP
History
Create componentDec 17, 2015
Initial releaseJun 8, 2016
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

CACTVS 3.385C[CH]1CN(Cc2cc(ccc12)C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5
OpenEye OEToolkits 2.0.4CC1CN(Cc2c1ccc(c2)C(=O)Nc3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(Cc2cc(ccc12)C(=O)Nc3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)c5cncnc5
OpenEye OEToolkits 2.0.4C[C@@H]1CN(Cc2c1ccc(c2)C(=O)Nc3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5

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InChI

InChI 1.03InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-11-21(3-4-26(19)22)27(38)34-24-10-20(9-23(12-24)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m1/s1

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InChIKey

InChI 1.03YXESXLYKZKCWFJ-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(4~{S})-4-methyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide

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PDB entries

Showing all 1 items

PDB-5fdp:
Structure of DDR1 receptor tyrosine kinase in complex with D2099 inhibitor at 2.25 Angstroms resolution.

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