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BioLiP

PDB CCD ID: SXU
Number of entries in BioLiP: 1
Chemical formula: C31 H39 N3 O4 S2
InChI: InChI=1S/C31H39N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h4-6,9-18H,3,7-8,19-25H2,1-2H3
InChIKey: SRJIECKMPIRMJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)Cc4ccccc4
ACDLabs 12.01Cc1ccc(cc1)S(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)c3ccc(cc3)C)Cc4ccccc4
Name:9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane;
Cyclotriazadisulfonamide;
CADA
ChEMBL: CHEMBL1852155
ZINC: ZINC000072105121
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)(download the PDF file).
  • 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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