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BioLiP

PDB CCD ID: F6J
Number of entries in BioLiP: 2
Chemical formula: C24 H22 N2 O2
InChI: InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKey: PGBYHFSGSTUFFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4
ACDLabs 12.01CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C
Name:2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
ChEMBL: CHEMBL564555
ZINC: ZINC000043122465
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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