20O

(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide

Created:	2013-08-13
Last modified:	2013-09-25

Find Related PDB Entry
1 entries where 20O 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	45
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	18

2D diagram of 20O

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)	(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide
Formula	C₂₁ H₁₈ N₂ O₃ S
Molecular Weight	378.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)C4CC4c3cccnc3
SMILES	CACTVS	3.385	O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[CH]3C[CH]3c4cccnc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)C3CC3c4cccnc4
Canonical SMILES	CACTVS	3.385	O=C(Nc1ccc(cc1)[S](=O)(=O)c2ccccc2)[C@H]3C[C@@H]3c4cccnc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)[C@H]3C[C@@H]3c4cccnc4
InChI	InChI	1.03	InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
InChIKey	InChI	1.03	YERMBKYNILMCNC-UXHICEINSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3127521
PubChem	71720911
ChEMBL	CHEMBL3127521

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.