SEQ2FUN

BioLiP

PDB CCD ID: V98
Number of entries in BioLiP: 1
Chemical formula: C31 H38 Cl N3 O4 S2
InChI: InChI=1S/C31H38ClN3O4S2/c32-28-12-10-26(11-13-28)24-35(29-8-4-5-9-29)41(38,39)31-16-14-30(15-17-31)40(36,37)34(22-25-6-2-1-3-7-25)23-27-18-20-33-21-19-27/h1-3,6-7,10-17,27,29,33H,4-5,8-9,18-24H2
InChIKey: SCLQBRLPJHXGKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5
CACTVS 3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1
Name:~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
ZINC: ZINC000584905712
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).