Chemical Components in the PDB

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0L9 : Summary

Code

0L9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H15 Br Cl N O3

Formal charge

0

Molecular weight

420.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
SMILES CACTVS 3.370 CO[CH](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC
Canonical SMILES CACTVS 3.370 CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC

IUPAC InChI

InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1

IUPAC InChI key

BNDPDYQQAJUJPY-SFHVURJKSA-N
0L9

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-10

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned