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BioLiP Library

PDB CCD ID: AET
Number of entries in BioLiP: 0
Chemical formula: C16 H23 N6 O11 P
InChI: InChI=1S/C16H23N6O11P/c1-6(23)8(15(26)27)20-16(28)21(2)12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,3H2,1-2H3,(H,20,28)(H,26,27)(H2,29,30,31)/t6-,7-,8+,10-,11-,14-/m1/s1
InChIKey: VIABIDFODSKCDL-KQSSXJRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O
CACTVS 3.341C[CH](O)[CH](NC(=O)N(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)NC(=O)N(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O
ACDLabs 10.04O=C(O)C(NC(=O)N(c3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C)C(O)C
CACTVS 3.341C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(O)=O
Name:N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
ChEMBL: CHEMBL1230851
ZINC: ZINC000058655663
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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