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BioLiP

PDB CCD ID: 77P
Number of entries in BioLiP: 1
Chemical formula: C20 H17 F N4 O5
InChI: InChI=1S/C20H17FN4O5/c21-13-3-1-11(2-4-13)12-7-14(18(28)16(26)8-12)19(29)22-5-6-23-20(30)15-9-17(27)25-10-24-15/h1-4,7-10,26,28H,5-6H2,(H,22,29)(H,23,30)(H,24,25,27)
InChIKey: OVOPZHOSJPXQEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn3)O)F
CACTVS 3.385Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3
ACDLabs 12.01c1c(ccc(F)c1)c2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O
Name:N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide
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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