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BioLiP

PDB CCD ID: 77R
Number of entries in BioLiP: 1
Chemical formula: C21 H22 F N3 O3
InChI: InChI=1S/C21H22FN3O3/c22-17-6-4-15(5-7-17)16-12-18(20(27)19(26)13-16)21(28)24-8-2-1-3-10-25-11-9-23-14-25/h4-7,9,11-14,26-27H,1-3,8,10H2,(H,24,28)
InChIKey: WQIGOCFLNCQOJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccnc3)F
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCCCCn2ccnc2)c3ccc(F)cc3
ACDLabs 12.01C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn3cncc3
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide
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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