XIT

4-(4-hydroxyphenethyl)benzoic acid

Created:	2023-11-02
Last modified:	2024-03-20

Find Related PDB Entry
1 entries where XIT 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	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of XIT

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(4-hydroxyphenethyl)benzoic acid
Synonyms	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Formula	C₁₅ H₁₄ O₃
Molecular Weight	242.27
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCc2ccc(cc2)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCc2ccc(cc2)O)C(=O)O
InChI	InChI	1.06	InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)
InChIKey	InChI	1.06	WOXPALUGMQGUKB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	20782785

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.