Chemical Components in the PDB

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5UP : Summary

Code

5UP

One-letter code

X

Molecule name

2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide

Formula

C9 H8 N4 O S

Formal charge

0

Molecular weight

220.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccnc(c1)c2csc(N)n2
SMILES OpenEye OEToolkits 2.0.4 c1cnc(cc1C(=O)N)c2csc(n2)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccnc(c1)c2csc(N)n2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cnc(cc1C(=O)N)c2csc(n2)N

IUPAC InChI

InChI=1S/C9H8N4OS/c10-8(14)5-1-2-12-6(3-5)7-4-15-9(11)13-7/h1-4H,(H2,10,14)(H2,11,13)

IUPAC InChI key

YCMAFYWOEDTAQB-UHFFFAOYSA-N
5UP

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-03

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned