SEQ2FUN

BioLiP

PDB CCD ID: JD5
Number of entries in BioLiP: 3
Chemical formula: C15 H18 N2 O7 P2
InChI: InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
InChIKey: QCLQOQRSHDMFKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
CACTVS 3.370O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O
Name:[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
ChEMBL: CHEMBL2088339
ZINC: ZINC000084739116
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).