SEQ2FUN

BioLiP

PDB CCD ID: ZOQ
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O3 S
InChI: InChI=1S/C19H20N4O3S/c1-23(2)27(25,26)14-5-3-4-13(8-14)16-10-20-17-11-21-18(9-15(16)17)22-19(24)12-6-7-12/h3-5,8-12,20H,6-7H2,1-2H3,(H,21,22,24)
InChIKey: MWLYDRPVHZEGMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cccc(c1)c2c[nH]c3c2cc(nc3)NC(=O)C4CC4
CACTVS 3.385CN(C)[S](=O)(=O)c1cccc(c1)c2c[nH]c3cnc(NC(=O)C4CC4)cc23
ACDLabs 12.01CN(C)S(=O)(=O)c1cccc(c1)c1c[NH]c2cnc(cc21)NC(=O)C1CC1
Name:N-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide
ChEMBL: CHEMBL5408759
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).