SEQ2FUN

BioLiP

PDB CCD ID: GV3
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O3 S
InChI: InChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1
InChIKey: PAOYFGCZLHEXFB-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/Nc4ccccc4
ACDLabs 12.01N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
Name:5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
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).