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BioLiP

PDB CCD ID: 769
Number of entries in BioLiP: 1
Chemical formula: C25 H22 F N3 O3
InChI: InChI=1S/C25H22FN3O3/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/h1,3-9,11,13-16,30-31H,2,10,12H2,(H,28,32)/b3-1+
InChIKey: MYCHLIVPJDYHPD-HNQUOIGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCC/C=C/Cn3ccc4c3ccnc4)F
ACDLabs 12.01c4c(c1cc(c(O)c(c1)O)C(NCC\C=C\Cn2c3c(cc2)cncc3)=O)ccc(c4)F
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCC=CCn3ccc4c3ccnc4)F
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCC=CCn2ccc3cnccc23)c4ccc(F)cc4
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCC\C=C\Cn2ccc3cnccc23)c4ccc(F)cc4
Name:5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide;
4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][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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