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- ChemComp-MLJ: ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MLJ
NameName: ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

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Chemical information

Composition
Formula: C21H21F3N2O3 / Number of atoms: 50 / Formula weight: 406.398 / Formal charge: 0
Others

5k9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K9C
History
Create componentJun 1, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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 3.385FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1

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InChIKey

InChI 1.03SGNRHEDBLPGDDC-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

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PDB entries

Showing all 1 items

PDB-5k9c:
Crystal structure of human dihydroorotate dehydrogenase with ML390

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