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BioLiP

PDB CCD ID: 5D3
Number of entries in BioLiP: 6
Chemical formula: C20 H17 N5 O2 S3
InChI: InChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
InChIKey: UYFZCWXRMHSLTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5
Name:10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
ChEMBL: CHEMBL1394231
ZINC: ZINC000008589409
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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