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BioLiP

PDB CCD ID: YCD
Number of entries in BioLiP: 1
Chemical formula: C16 H18 F N2 O7 P
InChI: InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25)
InChIKey: MGRVCHMHEIIJND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O)=O)c1O
ACDLabs 12.01Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(ccc2CF)C(=O)O)O
Name:(4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic 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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