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BioLiP

PDB CCD ID: Q87
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N4 O7
InChI: InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
InChIKey: LXKLTDXEFFOBPT-CEKOQDAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O
CACTVS 3.385CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
ACDLabs 12.01C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
Name:1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
ZINC: ZINC000097654293
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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