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BioLiP

PDB CCD ID: NEA
Number of entries in BioLiP: 14
Chemical formula: C12 H18 N6 O3 S
InChI: InChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKey: APAPOJUCRZTCHD-WOUKDFQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCN)O)O)N
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCN)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCN)O)O)N
CACTVS 3.341NCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE
ChEMBL: CHEMBL563938
ZINC: ZINC000005941246
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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