SEQ2FUN

BioLiP

PDB CCD ID: TCY
Number of entries in BioLiP: 0
Chemical formula: C13 H16 N5 O6 P
InChI: InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1
InChIKey: JGNCWNRBYLPXHE-CZUHXBHISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3
Name:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
ZINC: ZINC000058649494
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).