SEQ2FUN

BioLiP

PDB CCD ID: 7JO
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F N6 O6
InChI: InChI=1S/C25H25FN6O6/c1-11(31-24(37)15-7-13(8-16(33)19(15)34)12-2-4-14(26)5-3-12)6-17-20(35)21(36)25(38-17)32-10-30-18-22(27)28-9-29-23(18)32/h2-5,7-11,17,20-21,25,33-36H,6H2,1H3,(H,31,37)(H2,27,28,29)/t11-,17-,20-,21-,25-/m1/s1
InChIKey: PQAIDYIFCYLFAS-RGJCZRFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F
OpenEye OEToolkits 2.0.6C[C@H](C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F
CACTVS 3.385C[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
CACTVS 3.385C[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5
Name:N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
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).