6X5

~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide

Created:	2016-07-12
Last modified:	2017-02-22

Find Related PDB Entry
1 entries where 6X5 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	70
Chiral Atom Count	1
Bond Count	74
Aromatic Bond Count	21

2D diagram of 6X5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
Formula	C₂₉ H₃₃ N₃ O₄ S
Molecular Weight	519.655
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[CH]5CCNC5)cc4
SMILES	OpenEye OEToolkits	2.0.5	CCOCc1cccc(c1COc2ccc(cc2)OCC3CCNC3)NC(=O)c4cc5c(n4C)ccs5
Canonical SMILES	CACTVS	3.385	CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[C@@H]5CCNC5)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.5	CCOCc1cccc(c1COc2ccc(cc2)OC[C@@H]3CCNC3)NC(=O)c4cc5c(n4C)ccs5
InChI	InChI	1.03	InChI=1S/C29H33N3O4S/c1-3-34-18-21-5-4-6-25(31-29(33)27-15-28-26(32(27)2)12-14-37-28)24(21)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKey	InChI	1.03	SQSNNQXVJVEDMY-HXUWFJFHSA-N

Related Resource References

Resource Name	Reference
PubChem	118931167
ChEMBL	CHEMBL4090812

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.