SEQ2FUN

BioLiP

PDB CCD ID: EJB
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N6 O3 S
InChI: InChI=1S/C23H32N6O3S/c1-2-17-15(6-5-9-26-17)12-25-8-3-4-11-33-13-18-19(30)20(31)23(32-18)29-10-7-16-21(24)27-14-28-22(16)29/h5-7,9-10,14,18-20,23,25,30-31H,2-4,8,11-13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
InChIKey: SBQBBUZLJIAJBR-GLHSZLCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(cccn1)CNCCCCSCC2C(C(C(O2)n3ccc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7CCc1c(cccn1)CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O
ACDLabs 12.01CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCc1ncccc1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4c(N)ncnc34
CACTVS 3.385CCc1ncccc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
Name:7-[5-S-(4-{[(2-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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).