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BioLiP

PDB CCD ID: SUR
Number of entries in BioLiP: 0
Chemical formula: C9 H13 N2 O8 P S
InChI: InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKey: OEUXFECIJDETRF-XVFCMESISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=S
OpenEye OEToolkits 1.5.0C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=S
Name:1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
ChEMBL: CHEMBL384771
ZINC: ZINC000013517211
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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