SEQ2FUN

BioLiP

PDB CCD ID: A1CVS
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N2 O10 P2 S
InChI: InChI=1S/C10H16N2O10P2S/c13-6-1-2-12(10(25)11-6)9-8(15)7(14)5(22-9)3-21-24(19,20)4-23(16,17)18/h1-2,5,7-9,14-15H,3-4H2,(H,19,20)(H,11,13,25)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
InChIKey: VAZIBAQQXATRMK-ZOQUXTDFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)O)O)O)O
OpenEye OEToolkits 3.1.0.0C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)O)O)O)O
ACDLabs 14.52O=P(O)(O)CP(=O)(O)OCC1OC(N2C=CC(=O)NC2=S)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=S
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=S
Name:1-{5-O-[(R)-hydroxy(phosphonomethyl)phosphoryl]-beta-D-ribofuranosyl}-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
ChEMBL: CHEMBL1198696
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).