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BioLiP

PDB CCD ID: UY4
Number of entries in BioLiP: 0
Chemical formula: C15 H21 N6 O11 P
InChI: InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6+,7-,9+,10+,13+/m0/s1
InChIKey: BHFCEFYJTLMMEQ-SDZKHPBCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O
CACTVS 3.385C[CH](O)[CH](NC(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O
CACTVS 3.385C[C@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O
ACDLabs 12.01c23n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)NC(NC(C(=O)O)C(C)O)=O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O
Name:(2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid
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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