Chemical Components in the PDB

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LGB : Summary

Code

LGB

One-letter code

X

Molecule name

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 hylbenzonitrile

Synonyms

3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-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 1.5.0 4-[[(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

Formula

C15 H13 Cl F3 N3 O2

Formal charge

0

Molecular weight

359.731 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C
SMILES CACTVS 3.341 Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N
SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O
Canonical SMILES CACTVS 3.341 Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O

IUPAC InChI

InChI=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

IUPAC InChI key

KALFKWQLCWAXJO-RNSKTZJQSA-N
LGB

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned