2XC

(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one

Created:	2014-04-03
Last modified:	2014-05-07

Find Related PDB Entry
1 entries where 2XC 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	44
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	12

2D diagram of 2XC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	(E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Formula	C₂₀ H₂₁ N O₂
Molecular Weight	307.386
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O
SMILES	CACTVS	3.385	Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O
Canonical SMILES	CACTVS	3.385	Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O
InChI	InChI	1.03	InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
InChIKey	InChI	1.03	DGYJHACBCFLLBR-VSOYFRJCSA-N

Related Resource References

Resource Name	Reference
PubChem	137348094

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.