SEQ2FUN

BioLiP

PDB CCD ID: HX7
Number of entries in BioLiP: 4
Chemical formula: C22 H30 Cl2 N2 O4 S
InChI: InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKey: NHYMWKHINJIWJL-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
ACDLabs 12.01CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
OpenEye OEToolkits 2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
CACTVS 3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
Name:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
ChEMBL: CHEMBL494504
ZINC: ZINC000034001043
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).