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BioLiP

PDB CCD ID: CJY
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N O3
InChI: InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
InChIKey: IQTBMDSOBZUIII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
ACDLabs 12.01c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O
Name:3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL2314198
ZINC: ZINC000085224006
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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