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BioLiP

PDB CCD ID: CN7
Number of entries in BioLiP: 1
Chemical formula: C35 H36 N2 O4
InChI: InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
InChIKey: ZFODCXXHTZVRJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n(CCN6CCOCC6)c23)C(O)=O
ACDLabs 12.01c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6
Name:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL3417694
ZINC: ZINC000143977927
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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