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BioLiP

PDB CCD ID: 2CD
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl2 N4 O2 S
InChI: InChI=1S/C23H28Cl2N4O2S/c1-6-29(7-2)14-17-9-8-10-18(11-17)19-12-20(24)23(21(25)13-19)32(30,31)27-22-15(3)26-28(5)16(22)4/h8-13,27H,6-7,14H2,1-5H3
InChIKey: AGAPYTXFHCVDOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)Cc1cccc(c1)c2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C
ACDLabs 12.01Clc2cc(c1cccc(c1)CN(CC)CC)cc(Cl)c2S(=O)(=O)Nc3c(n(nc3C)C)C
OpenEye OEToolkits 1.9.2CCN(CC)Cc1cccc(c1)c2cc(c(c(c2)Cl)S(=O)(=O)Nc3c(nn(c3C)C)C)Cl
Name:3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
ChEMBL: CHEMBL1951296
ZINC: ZINC000073293921
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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