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BioLiP

PDB CCD ID: 3DH
Number of entries in BioLiP: 4
Chemical formula: C12 H17 N5 O3 S
InChI: InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey: HMXHURAGFHWODC-WOUKDFQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N
Name:5'-S-ethyl-5'-thioadenosine;
S-adenosylethane
ChEMBL: CHEMBL195660
DrugBank: DB07052
ZINC: ZINC000013507220
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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