GQB

~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide

Created:	2018-10-03
Last modified:	2019-04-10

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1 entries where GQB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	16

2D diagram of GQB

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Chemical Component Summary
Name	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
Formula	C₁₇ H₁₆ N₄ O S
Molecular Weight	324.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N
Canonical SMILES	CACTVS	3.385	NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N
InChI	InChI	1.03	InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)
InChIKey	InChI	1.03	GAUGHKFDIIXTPX-UHFFFAOYSA-N

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.