Chemical Components in the PDB

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LF2 : Summary

Code

LF2

One-letter code

X

Molecule name

(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[6-bromanyl-4-(4-chlorophenyl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C22 H21 Br Cl N O3

Formal charge

0

Molecular weight

462.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
SMILES CACTVS 3.370 Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C
Canonical SMILES CACTVS 3.370 Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C

IUPAC InChI

InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1

IUPAC InChI key

UXIVWMINNPGARX-FQEVSTJZSA-N
LF2

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-06

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned