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BioLiP

PDB CCD ID: 76G
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F N2 O3 S
InChI: InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)17-12-20(23(29)21(28)13-17)24(30)27-9-2-1-3-19-11-16-8-10-26-14-22(16)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)
InChIKey: XMHHXGQAUPXIKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCCCc2cc1c(cncc1)s2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4ccncc4s3)F
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide;
4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-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)(download the PDF file).
  • 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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