BQ8

(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide

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

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1 entries where BQ8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	11

2D diagram of BQ8

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Chemical Component Summary
Name	(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
Formula	C₁₅ H₁₇ N₅ O₄ S
Molecular Weight	363.392
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C)NC(=N)N
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/N)\N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C
InChI	InChI	1.03	InChI=1S/C15H17N5O4S/c1-6(18-14(16)17)13(24)20-15-19-11(7(2)21)12(25-15)8-3-9(22)5-10(23)4-8/h3-6,22-23H,1-2H3,(H4,16,17,18)(H,19,20,24)/t6-/m1/s1
InChIKey	InChI	1.03	UGPBIUVAGLINNK-ZCFIWIBFSA-N

Related Resource References

Resource Name	Reference
PubChem	134822013

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.