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BioLiP

PDB CCD ID: TA3
Number of entries in BioLiP: 0
Chemical formula: C10 H17 N2 O7 P
InChI: InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1
InChIKey: TXQJFYDCAIBOMW-WUNNTHRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CN2[C@H]1N(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1CN2C1N(C2=O)C3CC(C(O3)COP(=O)(O)O)O
CACTVS 3.341C[CH]1CN2[CH]1N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=O
CACTVS 3.341C[C@@H]1CN2[C@H]1N([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=O
ACDLabs 10.04O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C
Name:(4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE
ZINC: ZINC000098209439
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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