SEQ2FUN

BioLiP

PDB CCD ID: A1B0L
Number of entries in BioLiP: 2
Chemical formula: C14 H20 Cl N7 O9 S
InChI: InChI=1S/C14H20ClN7O9S/c15-14-19-10(17)7-11(20-14)22(3-18-7)13-9(26)8(25)5(31-13)2-30-32(28,29)21-12(27)4(16)1-6(23)24/h3-5,8-9,12-13,21,25-27H,1-2,16H2,(H,23,24)(H2,17,19,20)
InChIKey: YOQULUZFJUCTJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CC(O)=O)[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23
OpenEye OEToolkits 3.1.0.0c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(C(CC(=O)O)N)O)O)O)Cl)N
OpenEye OEToolkits 3.1.0.0c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N[C@@H]([C@H](CC(=O)O)N)O)O)O)Cl)N
ACDLabs 14.52O=C(O)CC(N)C(O)NS(=O)(=O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O
CACTVS 3.385N[CH](CC(O)=O)[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23
Name:9-(5-O-{[(1R,2R)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-D-lyxofuranosyl)-2-chloro-9H-purin-6-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).