SEQ2FUN

BioLiP

PDB CCD ID: LIU
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N4 O5 S2
InChI: InChI=1S/C30H36N4O5S2/c1-29(2)16-18-33(19-17-29)23-12-10-22(11-13-23)28(35)32-41(38,39)25-14-15-26(27(20-25)34(36)37)31-30(3,4)21-40-24-8-6-5-7-9-24/h5-15,20,31H,16-19,21H2,1-4H3,(H,32,35)
InChIKey: FQHHQKOASLDQEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])NC(C)(C)CSc4ccccc4)C
CACTVS 3.341CC1(C)CCN(CC1)c2ccc(cc2)C(=O)N[S](=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c(c3)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCC(CC4)(C)C
Name:N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
ChEMBL: CHEMBL387141
ZINC: ZINC000036161296
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).