SEQ2FUN

BioLiP

PDB CCD ID: NCU
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N4 O8 P
InChI: InChI=1S/C12H19N4O8P/c1-6-3-16(11(18)14-9(6)13)10-7-8(17)12(23-10,4-15(2)24-7)5-22-25(19,20)21/h3,7-8,10,17H,4-5H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1
InChIKey: NFVTVBMMWKQGEV-UJYYTQATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C[C]2(CO[P](O)(O)=O)O[CH]([CH](O1)[CH]2O)N3C=C(C)C(=NC3=O)N
CACTVS 3.385CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=NC3=O)N
ACDLabs 12.01O=C1N=C(N)C(=CN1C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CN(O3)C)COP(=O)(O)O)O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN(O3)C)COP(=O)(O)O)O
Name:[(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
ZINC: ZINC000263620791
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).