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BioLiP

PDB CCD ID: QP4
Number of entries in BioLiP: 4
Chemical formula: C26 H23 F N4 O
InChI: InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
InChIKey: BKRUSMUGNCVGIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5
ACDLabs 12.01c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
OpenEye OEToolkits 2.0.7COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5
Name:4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
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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