SEQ2FUN

BioLiP

PDB CCD ID: A1CNT
Number of entries in BioLiP: 0
Chemical formula: C10 H15 N2 O8 P
InChI: InChI=1S/C10H15N2O8P/c1-5-2-12(10(15)11-8(5)14)9-7(13)6(3-19-9)4-20-21(16,17)18/h2,6-7,9,13H,3-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7-,9-/m1/s1
InChIKey: CLFGYSCORDJBPE-ZXFLCMHBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2OC[CH](CO[P](O)(O)=O)[CH]2O)C(=O)NC1=O
ACDLabs 14.52O=P(O)(O)OCC1COC(N2C=C(C)C(=O)NC2=O)C1O
CACTVS 3.385CC1=CN([C@@H]2OC[C@H](CO[P](O)(O)=O)[C@H]2O)C(=O)NC1=O
OpenEye OEToolkits 3.1.0.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](CO2)COP(=O)(O)O)O
OpenEye OEToolkits 3.1.0.0CC1=CN(C(=O)NC1=O)C2C(C(CO2)COP(=O)(O)O)O
Name:[(3R,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl]methyl dihydrogen phosphate
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).