XQO

2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide

Created:	2015-08-05
Last modified:	2015-11-18

Find Related PDB Entry
1 entries where XQO 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	4
Bond Count	45
Aromatic Bond Count	0

2D diagram of XQO

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
Systematic Name (OpenEye OEToolkits)	2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
Formula	C₁₃ H₂₆ N₂ O₄
Molecular Weight	274.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC
SMILES	OpenEye OEToolkits	1.7.6	CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC
Canonical SMILES	CACTVS	3.385	CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)NC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCN1[C@H]([C@@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC
InChI	InChI	1.03	InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12-,13+/m0/s1
InChIKey	InChI	1.03	NZYWNYJYZSBEBH-JULQROHOSA-N

Related Resource References

Resource Name	Reference
PubChem	92044997

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.