SEQ2FUN

BioLiP

PDB CCD ID: HJ6
Number of entries in BioLiP: 1
Chemical formula: C29 H29 N7 O9 S2
InChI: InChI=1S/C29H29N7O9S2/c1-17-27(36(38)39)18(2)35(32-17)16-21-8-10-26(45-21)28-31-24-11-20(29(37)30-3)7-9-25(24)34(28)15-19-13-33(14-19)46(40,41)22-5-4-6-23(12-22)47(42,43)44/h4-12,19H,13-16H2,1-3H3,(H,30,37)(H,42,43,44)
InChIKey: WQNCAKUKWGJNER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)Cc2ccc(o2)c3nc4cc(ccc4n3CC5CN(C5)S(=O)(=O)c6cccc(c6)S(=O)(=O)O)C(=O)NC)C)[N+](=O)[O-]
CACTVS 3.385CNC(=O)c1ccc2n(CC3CN(C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(nc2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5
Name:3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
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).