Chemical Components in the PDB

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Z62 : Summary

Code

Z62

One-letter code

X

Molecule name

[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
OpenEye OEToolkits 1.7.0 [4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

Formula

C13 H12 N4 O3 S

Formal charge

0

Molecular weight

304.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\C=C
SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
Canonical SMILES CACTVS 3.370 Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N

IUPAC InChI

InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)

IUPAC InChI key

LDOOUPSIRAPDLT-UHFFFAOYSA-N
Z62

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2012-10-26

Status

Released

Obsoleted

Not Assigned