SEQ2FUN

BioLiP

PDB CCD ID: 6PO
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N5 O7 P
InChI: InChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1
InChIKey: KGDNBXAYKVVLQA-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCC)N)CC3O
OpenEye OEToolkits 1.7.6CCCOc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.370CCCOc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
CACTVS 3.370CCCOc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Name:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine
ZINC: ZINC000098208555
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).