BQQ

(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

Created:	2017-10-12
Last modified:	2018-10-31

Find Related PDB Entry
1 entries where BQQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	11

2D diagram of BQQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
Formula	C₁₅ H₁₈ N₆ O₂ S
Molecular Weight	346.407
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N
Canonical SMILES	CACTVS	3.385	CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)c1c(sc(n1)NC(=O)[C@@H]2CNCCN2)c3cc(cnc3)N
InChI	InChI	1.03	InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1
InChIKey	InChI	1.03	CTUFUQNJXFRTNL-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	134822010

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.