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BioLiP

PDB CCD ID: YR5
Number of entries in BioLiP: 3
Chemical formula: C15 H16 F N2 O7 P
InChI: InChI=1S/C15H16FN2O7P/c1-8-14(19)13(10(5-17-8)7-25-26(22,23)24)6-18-12-3-9(15(20)21)2-11(16)4-12/h2-5,18-19H,6-7H2,1H3,(H,20,21)(H2,22,23,24)
InChIKey: RBMMNDMOXOAIQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(F)cc(c2)C(O)=O)c1O
ACDLabs 12.01Oc1c(CNc2cc(cc(F)c2)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
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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