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BioLiP

PDB CCD ID: EHG
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N5 O8 P
InChI: InChI=1S/C12H18N5O8P/c13-12-15-10-9(11(16-12)23-2-1-18)14-5-17(10)8-3-6(19)7(25-8)4-24-26(20,21)22/h5-8,18-19H,1-4H2,(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1
InChIKey: LGYJNJBQWIFPAM-XLPZGREQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCCO)N
CACTVS 3.370Nc1nc(OCCO)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1
CACTVS 3.370Nc1nc(OCCO)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCO)N)CC3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2OCCO)N
Name:9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
ZINC: ZINC000098208831
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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