SEQ2FUN

BioLiP

PDB CCD ID: SXZ
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N6 O6 S
InChI: InChI=1S/C19H28N6O6S/c1-9(2)5-12(26)24-10(19(29)30)3-4-32-6-11-14(27)15(28)18(31-11)25-8-23-13-16(20)21-7-22-17(13)25/h7-11,14-15,18,27-28H,3-6H2,1-2H3,(H,24,26)(H,29,30)(H2,20,21,22)/t10-,11+,14+,15+,18+/m0/s1
InChIKey: DHVHVJZUMVOUEH-MBRXSIFGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O
CACTVS 3.385CC(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
CACTVS 3.385CC(C)CC(=O)N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 12.01O=C(O)C(CCSCC1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)CC(C)C
OpenEye OEToolkits 2.0.6CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(=O)O
Name:(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid
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).