SEQ2FUN

BioLiP

PDB CCD ID: MDS
Number of entries in BioLiP: 1
Chemical formula: C15 H24 N8 O6 S2
InChI: InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1
InChIKey: DAUQVCLMADDCHF-QWRDWHBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@@H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSCCC(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Name:N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
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).