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BioLiP

PDB CCD ID: 6W7
Number of entries in BioLiP: 4
Chemical formula: C10 H14 N5 O5 P
InChI: InChI=1S/C10H14N5O5P/c16-10-8-9(12-3-13-10)15(4-14-8)6-1-11-2-7(6)20-5-21(17,18)19/h3-4,6-7,11H,1-2,5H2,(H,12,13,16)(H2,17,18,19)/t6-,7+/m1/s1
InChIKey: YFBRPISOXMPUHB-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=CNC2=O
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=CNC2=O
CACTVS 3.385O[P](O)(=O)CO[CH]1CNC[CH]1n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[P](O)(=O)CO[C@H]1CNC[C@H]1n2cnc3C(=O)NC=Nc23
Name:[(3~{S},4~{R})-4-(6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
[3S,4R]-(4-(Hypoxanthin-9-yl)pyrrolidin-3-yl)-oxymethanephosphonic acid
ChEMBL: CHEMBL4294529
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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