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BioLiP

PDB CCD ID: IS2
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N O4 P
InChI: InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
InChIKey: KGNSYMGWPCEFDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1ccc(NC(=O)[P](O)(O)=O)cc1
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)NC(=O)P(=O)(O)O
Name:[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID;
ISO24
ChEMBL: CHEMBL284362
DrugBank: DB03628
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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