Chemical Components in the PDB

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08Z : Summary

Code

08Z

One-letter code

X

Molecule name

4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
OpenEye OEToolkits 1.7.0 4-[(4-azanyl-5-pyridin-3-ylcarbonyl-1,3-thiazol-2-yl)amino]benzamide

Formula

C16 H13 N5 O2 S

Formal charge

0

Molecular weight

339.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
SMILES CACTVS 3.370 NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)c3cccnc3)cc1
SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)N)N
Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(Nc2sc(c(N)n2)C(=O)c3cccnc3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)C(=O)N)N

IUPAC InChI

InChI=1S/C16H13N5O2S/c17-14-13(12(22)10-2-1-7-19-8-10)24-16(21-14)20-11-5-3-9(4-6-11)15(18)23/h1-8H,17H2,(H2,18,23)(H,20,21)

IUPAC InChI key

LWEUMOYBSFDLPX-UHFFFAOYSA-N
08Z

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-18

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned