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- ChemComp-5X1: 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5X1
NameName: 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

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Chemical information

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

5fdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5X1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FDX
History
Create componentDec 17, 2015
Initial releaseOct 26, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4CC1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
OpenEye OEToolkits 2.0.4C[C@H]1CN(Cc2c1ccc(c2)NC(=O)c3cc(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)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)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-/m0/s1

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InChIKey

InChI 1.03FXWGWJNBGHQODS-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5fdx:
Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.

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