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BioLiP

PDB CCD ID: NRD
Number of entries in BioLiP: 4
Chemical formula: C6 H17 N O7 P2
InChI: InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
CACTVS 3.385NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
Name:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
ChEMBL: CHEMBL55214
DrugBank: DB11620
ZINC: ZINC000001999491
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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