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BioLiP

PDB CCD ID: DVS
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N8 O3 S
InChI: InChI=1S/C21H28N8O3S/c22-18-15-19(27-11-26-18)29(12-28-15)20-17(31)16(30)14(32-20)10-33-8-4-7-24-21(23)25-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16-17,20,30-31H,4,7-10H2,(H2,22,26,27)(H3,23,24,25)/t14-,16-,17-,20-/m1/s1
InChIKey: LTPOXWXTHQVJKG-WVSUBDOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)\NCc4ccccc4
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc4ccccc4)[C@@H](O)[C@H]3O
ACDLabs 12.01N=C(NCc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)NCc4ccccc4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Name:5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
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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