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- ChemComp-LVJ: 2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: LVJ
NameName: 2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C27H32Cl2F3N5O4 / Number of atoms: 73 / Formula weight: 618.475 / Formal charge: 0
Others

4bpm

Type: non-polymer / PDB classification: HETAIN / Three letter code: LVJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BPM
History
Create componentMay 27, 2013
Initial releaseApr 16, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)CNC(=O)c2cc3nc(Nc1c(Cl)c(ccc1Cl)CNC(=O)C(C)(C)C)n(c3cc2OCC(O)(C)C)C
CACTVS 3.385Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NCc1ccc(c(c1Cl)Nc2nc3cc(c(cc3n2C)OCC(C)(C)O)C(=O)NCC(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NCc1ccc(c(c1Cl)Nc2nc3cc(c(cc3n2C)OCC(C)(C)O)C(=O)NCC(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C27H32Cl2F3N5O4/c1-25(2,3)23(39)33-11-14-7-8-16(28)21(20(14)29)36-24-35-17-9-15(22(38)34-12-27(30,31)32)19(10-18(17)37(24)6)41-13-26(4,5)40/h7-10,40H,11-13H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)

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InChIKey

InChI 1.03CHFOASGROVVRSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2,6-dichloro-3-{[(2,2-dimethylpropanoyl)amino]methyl}phenyl)amino]-6-(2-hydroxy-2-methylpropoxy)-1-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 1.9.22-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide

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PDB entries

Showing all 2 items

PDB-4bpm:
Crystal structure of a human integral membrane enzyme

PDB-4wab:
Crystal structure of mPGES1 solved by native-SAD phasing

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