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BioLiP

PDB CCD ID: 4X7
Number of entries in BioLiP: 4
Chemical formula: C10 H16 N5 O6 P
InChI: InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1
InChIKey: CRTHRZMQPBKEQP-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.9.2c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
CACTVS 3.385NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
Name:(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
ChEMBL: CHEMBL4583093
ZINC: ZINC000263620320
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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