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BioLiP

PDB CCD ID: 1I4
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N6 O5 P
InChI: InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
InChIKey: KATXUXXXPKCCGG-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
CACTVS 3.385C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
OpenEye OEToolkits 2.0.7CC(Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O
OpenEye OEToolkits 2.0.7C[C@H](Cn1cnc2c1ncnc2N)N(CCP(=O)(O)O)CC(=O)O
Name:(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
ChEMBL: CHEMBL4870101
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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