Chemical Components in the PDB

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9W6 : Summary

Code

9W6

One-letter code

X

Molecule name

ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
OpenEye OEToolkits 2.0.6 ethyl ~{N}-[2-([1,3]thiazolo[4,5-c]pyridin-2-ylcarbonylamino)thiophen-3-yl]carbonylcarbamate

Formula

C15 H12 N4 O4 S2

Formal charge

0

Molecular weight

376.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)=O
SMILES CACTVS 3.385 CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccncc3n2
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cnccc3s2
Canonical SMILES CACTVS 3.385 CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccncc3n2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cnccc3s2

IUPAC InChI

InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)

IUPAC InChI key

JCOQDKZVKXILLW-UHFFFAOYSA-N
9W6

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-05

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned