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BioLiP

PDB CCD ID: PNB
Number of entries in BioLiP: 8
Chemical formula: C13 H17 N2 O8 P
InChI: InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)
InChIKey: LNMNPGKCSJFAGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]
ACDLabs 10.04O=C(O)CNC(=O)CCCP(=O)(OCc1ccc(cc1)[N+]([O-])=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CO[P@](=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]
CACTVS 3.341OC(=O)CNC(=O)CCC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O
CACTVS 3.341OC(=O)CNC(=O)CCC[P@@](O)(=O)OCc1ccc(cc1)[N+]([O-])=O
Name:4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
DrugBank: DB08409
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)(download the PDF file).
  • 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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