5M6

1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide

Created:	2015-10-22
Last modified:	2016-03-09

Find Related PDB Entry
1 entries where 5M6 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	43
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	15

2D diagram of 5M6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
Formula	C₁₈ H₁₈ Cl N₃ O₂ S
Molecular Weight	375.872
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NCC4CCCO4
Canonical SMILES	CACTVS	3.385	Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NC[C@H]4CCCO4
InChI	InChI	1.03	InChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1
InChIKey	InChI	1.03	FLUPQHODHFEJEZ-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	2393958

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.