Chemical Components in the PDB

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5E2 : Summary

Code

5E2

One-letter code

X

Molecule name

2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-bromophenyl)-6-chloroquinoline-4-carboxylic acid
OpenEye OEToolkits 1.9.2 2-(3-bromophenyl)-6-chloranyl-quinoline-4-carboxylic acid

Formula

C16 H9 Br Cl N O2

Formal charge

0

Molecular weight

362.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C(O)=O)cc(c1cc(ccc1)Br)nc3ccc(Cl)cc23
SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccc(Cl)cc12)c3cccc(Br)c3
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Br)c2cc(c3cc(ccc3n2)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(nc2ccc(Cl)cc12)c3cccc(Br)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Br)c2cc(c3cc(ccc3n2)Cl)C(=O)O

IUPAC InChI

InChI=1S/C16H9BrClNO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)

IUPAC InChI key

UEYRXZBCYPCXSJ-UHFFFAOYSA-N
5E2

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-15

Last modified at

2016-07-15

Status

Released

Obsoleted

Not Assigned