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BioLiP

PDB CCD ID: 02I
Number of entries in BioLiP: 0
Chemical formula: C10 H12 N5 O6 P
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
InChIKey: CFRPMSDTAMOMAA-VYFZPWGTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n3c(n2)[C@@H]([C@@H]4[C@H](C[C@H]3O4)O)OP(=O)(O)O)N
CACTVS 3.370Nc1ncnc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P](O)(O)=O)c3nc12
CACTVS 3.370Nc1ncnc2n3[CH]4C[CH](O)[CH](O4)[CH](O[P](O)(O)=O)c3nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n3c(n2)C(C4C(CC3O4)O)OP(=O)(O)O)N
ACDLabs 12.01O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
Name:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
ZINC: ZINC000098207746

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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