X51

1-[(4-aminobutyl)amino]ethane-1,1-diol

Created:	2020-11-30
Last modified:	2021-02-03

Find Related PDB Entry
1 entries where X51 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	26
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	0

2D diagram of X51

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[(4-aminobutyl)amino]ethane-1,1-diol
Systematic Name (OpenEye OEToolkits)	1-(4-azanylbutylamino)ethane-1,1-diol
Formula	C₆ H₁₆ N₂ O₂
Molecular Weight	148.203
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)(NCCCCN)O
SMILES	CACTVS	3.385	CC(O)(O)NCCCCN
SMILES	OpenEye OEToolkits	2.0.7	CC(NCCCCN)(O)O
Canonical SMILES	CACTVS	3.385	CC(O)(O)NCCCCN
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(NCCCCN)(O)O
InChI	InChI	1.03	InChI=1S/C6H16N2O2/c1-6(9,10)8-5-3-2-4-7/h8-10H,2-5,7H2,1H3
InChIKey	InChI	1.03	SEXXKOJZDMIAOI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	140728956

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.