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BioLiP

PDB CCD ID: T6A
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-/m1/s1
InChIKey: BHFCEFYJTLMMEQ-DWVDDHQFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)O
CACTVS 3.341C[CH](O)[CH](NC(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(O)=O
CACTVS 3.341C[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 10.04O=C(O)C(NC(=O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C
OpenEye OEToolkits 1.5.0C[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:N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE;
N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHATE
ZINC: ZINC000031516909
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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