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BioLiP

PDB CCD ID: BFQ
Number of entries in BioLiP: 11
Chemical formula: C9 H23 N O7 P2
InChI: InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
Name:IBANDRONATE;
[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
ChEMBL: CHEMBL997
DrugBank: DB00710
ZINC: ZINC000001533877
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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