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BioLiP Library

PDB CCD ID: AOF
Number of entries in BioLiP: 3
Chemical formula: C9 H15 N4 O9 P
InChI: InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1
InChIKey: LZEXYCAGPMYXLX-UMMCILCDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
CACTVS 3.370NC1=C(N[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)NC(=O)NC1=O
CACTVS 3.370NC1=C(N[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)NC(=O)NC1=O
ACDLabs 12.01O=P(O)(O)OCC2OC(NC=1NC(=O)NC(=O)C=1N)C(O)C2O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
Name:N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine
ZINC: ZINC000004095611
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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