Chemical Components in the PDB

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BQH : Summary

Code

BQH

One-letter code

X

Molecule name

(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

Formula

C10 H14 N4 O2 S

Formal charge

0

Molecular weight

254.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1csc(NC(=O)[CH]2CNCCN2)n1
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1csc(n1)NC(=O)C2CNCCN2
Canonical SMILES CACTVS 3.385 CC(=O)c1csc(NC(=O)[C@@H]2CNCCN2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1csc(n1)NC(=O)[C@@H]2CNCCN2

IUPAC InChI

InChI=1S/C10H14N4O2S/c1-6(15)8-5-17-10(13-8)14-9(16)7-4-11-2-3-12-7/h5,7,11-12H,2-4H2,1H3,(H,13,14,16)/t7-/m0/s1

IUPAC InChI key

AESXBAWWRWZMPF-ZETCQYMHSA-N
BQH

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned