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BioLiP

PDB CCD ID: NPE
Number of entries in BioLiP: 4
Chemical formula: C11 H13 N O7 P
InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
InChIKey: XVVZSEXTAACTPS-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCCC[P]([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]
ACDLabs 10.04O=P([O-])(Oc1ccc(cc1)[N+]([O-])=O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCCC(=O)O)[O-]
Name:5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
DrugBank: DB08296
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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