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BioLiP

PDB CCD ID: 1BY
Number of entries in BioLiP: 2
Chemical formula: C7 H12 N2 O6 P2
InChI: InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(CNc1ncccc1)P(=O)(O)O
Name:[2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
ChEMBL: CHEMBL294192
ZINC: ZINC000084462598
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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