Chemical Components in the PDB

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BRQ : Summary

Code

BRQ

One-letter code

X

Molecule name

{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0 [4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-3-ium-5-yl]-(4-fluorophenyl)methanone

Formula

C16 H12 Cl F N3 O S

Formal charge

1

Molecular weight

348.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
SMILES CACTVS 3.341 Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
Canonical SMILES CACTVS 3.341 Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N

IUPAC InChI

InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1

IUPAC InChI key

WWGPTHOMFHDEEC-UHFFFAOYSA-O
BRQ

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned