BQW

(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide

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

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1 entries where BQW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	3
Bond Count	34
Aromatic Bond Count	0

2D diagram of BQW

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Chemical Component Summary
Name	(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
Formula	C₉ H₁₇ N₅ O₂ S
Molecular Weight	259.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(C(=O)NC1NC(CS1)C(=O)C)NC(=N)N
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS1)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/N)\N[C@H](C)C(=O)NC1NC(CS1)C(=O)C
InChI	InChI	1.03	InChI=1S/C9H17N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h4,6,9,13H,3H2,1-2H3,(H,14,16)(H4,10,11,12)/t4-,6?,9?/m1/s1
InChIKey	InChI	1.03	LAWADVQORXPDOH-VKJXWFFISA-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.