SEQ2FUN

BioLiP

PDB CCD ID: JD1
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O7 P2
InChI: InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)
InChIKey: AEYMCQCOKHXTEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P(=O)(O)O
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.385CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2
Name:[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
ChEMBL: CHEMBL2088338
ZINC: ZINC000084742447
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).