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BioLiP

PDB CCD ID: 763
Number of entries in BioLiP: 1
Chemical formula: C24 H22 F N3 O4
InChI: InChI=1S/C24H22FN3O4/c25-19-4-2-16(3-5-19)18-12-20(23(30)22(29)13-18)24(31)27-8-1-11-32-15-28-10-7-17-14-26-9-6-21(17)28/h2-7,9-10,12-14,29-30H,1,8,11,15H2,(H,27,31)
InChIKey: RWYTVUVWQHASIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4ccc(F)cc4
ACDLabs 12.01c3c(C(NCCCOCn1c2c(cc1)cncc2)=O)c(O)c(O)cc3c4ccc(cc4)F
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccnc4)F
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide;
4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[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).
  • 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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