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BioLiP

PDB CCD ID: BMQ
Number of entries in BioLiP: 44
Chemical formula: C9 H13 N2 O10 P
InChI: InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKey: AODYJUNLDJOADV-YXZULKJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=O
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1=O)C(O)C2O
OpenEye OEToolkits 1.7.2C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.2C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
Name:1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
ChEMBL: CHEMBL1231399
DrugBank: DB03668
ZINC: ZINC000001559604
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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