SEQ2FUN

BioLiP

PDB CCD ID: A1I1U
Number of entries in BioLiP: 8
Chemical formula: C32 H38 N8 O3
InChI: InChI=1S/C32H38N8O3/c1-34-26-10-7-6-9-25(26)31(43)39-17-14-24(15-18-39)35-32-37-30(28-20-23-13-12-22(21-33)19-27(23)36-28)38-40(32)16-8-4-2-3-5-11-29(41)42/h6-7,9-10,12-13,19-20,24,34,36H,2-5,8,11,14-18H2,1H3,(H,41,42)(H,35,37,38)
InChIKey: WBICXYXVRCCAGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(=O)O)c4cc5ccc(cc5[nH]4)C#N
CACTVS 3.385CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c4[nH]c5cc(ccc5c4)C#N
Name:8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic 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).