SEQ2FUN

BioLiP

PDB CCD ID: 96A
Number of entries in BioLiP: 10
Chemical formula: C15 H18 Br N5 O5 S2
InChI: InChI=1S/C15H18BrN5O5S2/c1-8-5-13(27-10(8)3-4-26-2)28(24,25)21-15(23)20-12-7-9(16)6-11(18-12)19-14(17)22/h5-7H,3-4H2,1-2H3,(H5,17,18,19,20,21,22,23)
InChIKey: LBQKZXCDZYAHAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)N)Br
ACDLabs 12.01N(C(=O)Nc1cc(cc(n1)NC(N)=O)Br)S(c2cc(c(CCOC)s2)C)(=O)=O
CACTVS 3.385COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O)n2
Name:N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-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).