9PS

4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol

Created:	2021-11-19
Last modified:	2022-11-23

Find Related PDB Entry
1 entries where 9PS 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	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	17

2D diagram of 9PS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
Systematic Name (OpenEye OEToolkits)	4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
Formula	C₁₈ H₁₄ O₂
Molecular Weight	262.303
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(C=Cc2ccc3ccccc3c2)cc1O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)C=Cc3ccc(c(c3)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(\C=C\c2ccc3ccccc3c2)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cc(ccc2c1)/C=C/c3ccc(c(c3)O)O
InChI	InChI	1.06	InChI=1S/C18H14O2/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13/h1-12,19-20H/b6-5+
InChIKey	InChI	1.06	VBDICJKWECPUIF-AATRIKPKSA-N

Related Resource References

Resource Name	Reference
PubChem	9795211
ChEMBL	CHEMBL474527

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.