V91

N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide

Created:	2020-07-20
Last modified:	2021-07-21

Find Related PDB Entry
1 entries where V91 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	45
Aromatic Bond Count	10

2D diagram of V91

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[5-[3-(1,3-thiazol-2-yl)azetidin-1-yl]carbonylthiophen-2-yl]pyrrolidine-2-carboxamide
Formula	C₁₆ H₁₈ N₄ O₂ S₂
Molecular Weight	362.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
SMILES	CACTVS	3.385	O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4CCCN4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)C4CCCN4
Canonical SMILES	CACTVS	3.385	O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)[C@@H]4CCCN4
InChI	InChI	1.03	InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1
InChIKey	InChI	1.03	XXEFZFWFYAPRID-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	156009092

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.