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BioLiP

PDB CCD ID: 4X2
Number of entries in BioLiP: 4
Chemical formula: C10 H15 N4 O6 P
InChI: InChI=1S/C10H15N4O6P/c15-4-7(20-1-2-21(17,18)19)3-14-6-13-8-9(14)11-5-12-10(8)16/h5-7,15H,1-4H2,(H,11,12,16)(H2,17,18,19)/t7-/m0/s1
InChIKey: KECBSFFYQIGYIU-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=CNC2=O
CACTVS 3.385OC[CH](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O
CACTVS 3.385OC[C@H](Cn1cnc2C(=O)NC=Nc12)OCC[P](O)(O)=O
OpenEye OEToolkits 1.9.2c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=CNC2=O
ACDLabs 12.01n1(cnc2c1N=CNC2=O)CC(OCCP(O)(O)=O)CO
Name:(2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid
ZINC: ZINC000263620642
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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