BioLiP

PDB

BioLiP

PDB CCD ID:

PSO

Number of entries in BioLiP:

Chemical formula:

C15 H14 O4

InChI:

InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3

InChIKey:

RGJSDHXSAKMPNM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C3Oc2c(c1oc(c(c1cc2C(=C3)C)CO)C)C
OpenEye OEToolkits 1.5.0	Cc1c2c(cc3c1OC(=O)C=C3C)c(c(o2)C)CO
CACTVS 3.341	Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CO

Name:

4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN

ZINC:

ZINC000000057349

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).