SEQ2FUN

BioLiP

PDB CCD ID: A1IS5
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N O3
InChI: InChI=1S/C23H21NO3/c25-22(26)21-16-18-10-9-17(11-14-23(27)12-5-2-6-13-23)15-20(18)24(21)19-7-3-1-4-8-19/h1,3-4,7-10,15-16,27H,2,5-6,12-13H2,(H,25,26)
InChIKey: ZPLIUKHVFMRWNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c3cc(ccc3cc2C(=O)O)C#CC4(CCCCC4)O
CACTVS 3.385OC(=O)c1cc2ccc(cc2n1c3ccccc3)C#CC4(O)CCCCC4
Name:6-[2-(1-oxidanylcyclohexyl)ethynyl]-1-phenyl-indole-2-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).