Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

3O0 : Summary

Code

3O0

One-letter code

X

Molecule name

{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
OpenEye OEToolkits 1.7.0 [4-azanyl-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

Formula

C16 H11 Cl N4 O3 S

Formal charge

0

Molecular weight

374.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
SMILES CACTVS 3.370 Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N

IUPAC InChI

InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)

IUPAC InChI key

YQRVBHMYUSGXHL-UHFFFAOYSA-N
3O0

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned