SEQ2FUN

BioLiP

PDB CCD ID: A1A4F
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N5 O2 S
InChI: InChI=1S/C20H25N5O2S/c26-28(27,19-9-5-4-8-17(19)14-25-11-10-21-15-25)24-20-13-18(22-23-20)12-16-6-2-1-3-7-16/h4-5,8-11,13,15-16H,1-3,6-7,12,14H2,(H2,22,23,24)
InChIKey: ZPOQSBRRJBFXEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1Cn1ccnc1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Cn2ccnc2)S(=O)(=O)Nc3cc(n[nH]3)CC4CCCCC4
CACTVS 3.385O=[S](=O)(Nc1[nH]nc(CC2CCCCC2)c1)c3ccccc3Cn4ccnc4
Name:N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide
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).