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BioLiP

PDB CCD ID: 77Q
Number of entries in BioLiP: 1
Chemical formula: C25 H24 F N3 O3
InChI: InChI=1S/C25H24FN3O3/c26-20-6-4-17(5-7-20)19-14-21(24(31)23(30)15-19)25(32)28-10-2-1-3-12-29-13-9-18-16-27-11-8-22(18)29/h4-9,11,13-16,30-31H,1-3,10,12H2,(H,28,32)
InChIKey: IPHKDWUCDYFNGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn4ccc3c4ccnc3
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCCCCn2ccc3cnccc23)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccnc4)F
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-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)(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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