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BioLiP

PDB CCD ID: T97
Number of entries in BioLiP: 4
Chemical formula: C22 H30 Cl2 N2 O4 S
InChI: InChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/t19-/m0/s1
InChIKey: ZAAZVMJLSXMDHB-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
ACDLabs 12.01c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C
CACTVS 3.385CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
Name:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
ChEMBL: CHEMBL494105
ZINC: ZINC000040431361
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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