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LG1 : Summary

Code

LG1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 3,11-difluoro-6,8,13-trimethyl-8H-quino[4,3,2-kl]acridin-13-ium

Formula

C22 H17 F2 N2

Formal charge

1

Molecular weight

347.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc5cc4c2c1c(cc(cc1c3c([n+]2C)ccc(F)c3)C)N(c4cc5)C
SMILES CACTVS 3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F
Canonical SMILES CACTVS 3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F

IUPAC InChI

InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1

IUPAC InChI key

FJUYVGXXNUNWDT-UHFFFAOYSA-N
LG1

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned