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BioLiP

PDB CCD ID: 2LJ
Number of entries in BioLiP: 32
Chemical formula: C12 H20 N4 O6
InChI: InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1
InChIKey: YCMPUNANLDFPQG-FHZGFTDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.6CC/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385CCC=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
ACDLabs 12.01C1(=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O
OpenEye OEToolkits 2.0.6CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
Name:1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol;
5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
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)(download the PDF file).
  • 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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