SEQ2FUN

BioLiP

PDB CCD ID: 6BU
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N4 O3 S
InChI: InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
InChIKey: HJDMEPOCEJXNJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=O)C4CC4)c3)C5CC5
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NS(=O)(=O)C2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5
ACDLabs 12.01c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
Name:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
ChEMBL: CHEMBL4516665
ZINC: ZINC000584904712
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).