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BioLiP

PDB CCD ID: 1RN
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N3 O10 P S
InChI: InChI=1S/C12H16N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h1,3,6,8-9,11,18-19H,2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/b13-1+/t6-,8-,9+,11-/m1/s1
InChIKey: OIOFJGQNCGWJPT-PDCDXKGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=S)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C=NCC(=O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S
CACTVS 3.370O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C=NCC(O)=O)C(=O)NC2=S
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/C=N/CC(=O)O
ACDLabs 12.01O=C(O)C/N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
Name:(E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
ZINC: ZINC000098208016
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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