SEQ2FUN

BioLiP

PDB CCD ID: 212
Number of entries in BioLiP: 6
Chemical formula: C4 H13 N O7 P2
InChI: InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
CACTVS 3.341NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCCN)P(=O)(O)O
Name:ALENDRONATE;
(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID
ChEMBL: CHEMBL870
DrugBank: DB00630
ZINC: ZINC000003801919
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).