EK5

4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

Created:	2012-07-06
Last modified:	2012-08-24

Find Related PDB Entry
1 entries where EK5 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	49
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	22

2D diagram of EK5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
Formula	C₂₃ H₁₉ Cl N₄ O₂
Molecular Weight	418.876
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5
SMILES	CACTVS	3.370	Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc5c(c4)CCO5
Canonical SMILES	CACTVS	3.370	Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc5c(c4)CCO5
InChI	InChI	1.03	InChI=1S/C23H19ClN4O2/c24-18-3-1-2-15(9-18)19-13-27-28-22(19)17-10-20(25-12-17)23(29)26-11-14-4-5-21-16(8-14)6-7-30-21/h1-5,8-10,12-13,25H,6-7,11H2,(H,26,29)(H,27,28)
InChIKey	InChI	1.03	IVRHNXDBTVKZAH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566737

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.