SEQ2FUN

BioLiP

PDB CCD ID: 9HC
Number of entries in BioLiP: 12
Chemical formula: C16 H15 Br N O6 P
InChI: InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2
InChIKey: LURUZQWETZCIOP-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O
Name:[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
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).