SEQ2FUN

BioLiP

PDB CCD ID: PSN
Number of entries in BioLiP: 1
Chemical formula: C14 H13 O5 P
InChI: InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
InChIKey: PWDTUFYQEUEVQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COP(=O)(O)Oc2ccccc2C=O
CACTVS 3.341O[P](=O)(OCc1ccccc1)Oc2ccccc2C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[P@@](=O)(O)Oc2ccccc2C=O
ACDLabs 10.04O=P(OCc1ccccc1)(Oc2ccccc2C=O)O
CACTVS 3.341O[P@](=O)(OCc1ccccc1)Oc2ccccc2C=O
Name:BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE;
PASBN
ChEMBL: CHEMBL148630
DrugBank: DB03078
ZINC: ZINC000012503012
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).