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- ChemComp-LGB: 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGB
NameName: 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-met
Synonyms: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

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Chemical information

Composition
Formula: C15H13ClF3N3O2 / Number of atoms: 37 / Formula weight: 359.731 / Formal charge: 0
Others

3g0w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0W
History
Create componentJan 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem_TPharma / 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

ACDLabs 10.04N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C
CACTVS 3.341Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1

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InChIKey

InChI 1.03KALFKWQLCWAXJO-RNSKTZJQSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile
OpenEye OEToolkits 1.5.04-[[(1R,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methyl-benzonitrile

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PDB entries

Showing all 1 items

PDB-3g0w:
Crystal structure of the rat androgen receptor ligand binding domain complex with an n-aryl-oxazolidin 2-imine inhibitor

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