SEQ2FUN

BioLiP

PDB CCD ID: HYY
Number of entries in BioLiP: 4
Chemical formula: C21 H28 Cl2 N2 O4 S
InChI: InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
InChIKey: GTHAOZQJYKITBT-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
OpenEye OEToolkits 2.0.6CCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
ACDLabs 12.01c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
ChEMBL: CHEMBL524038
ZINC: ZINC000034312228
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).