SEQ2FUN

BioLiP

PDB CCD ID: A1IVQ
Number of entries in BioLiP: 2
Chemical formula: C27 H35 N3 O4 S
InChI: InChI=1S/C27H35N3O4S/c1-20(2)17-21-7-9-23(10-8-21)35(32,33)29-13-16-30-14-11-22(12-15-30)19-34-27(31)25-18-28-26-6-4-3-5-24(25)26/h3-10,18,20,22,28-29H,11-17,19H2,1-2H3
InChIKey: FLRZZCCPQCKZJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Cc1ccc(cc1)S(=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4c3cccc4
CACTVS 3.385CC(C)Cc1ccc(cc1)[S](=O)(=O)NCCN2CCC(CC2)COC(=O)c3c[nH]c4ccccc34
Name:[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate
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).