SEQ2FUN

BioLiP

PDB CCD ID: 790
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N O4 P
InChI: InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
InChIKey: NSJSAHCLJYVEDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)Oc1cccc2CCCNc12
ACDLabs 10.04O=P(O)(O)Oc1cccc2c1NCCC2
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)OP(=O)(O)O)NCCC2
Name:1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
RU79073
ChEMBL: CHEMBL358860
DrugBank: DB03525
ZINC: ZINC000012503720
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).