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BioLiP

PDB CCD ID: LR6
Number of entries in BioLiP: 0
Chemical formula: C17 H28 N5 O8 P
InChI: InChI=1S/C17H28N5O8P/c1-9-6-21(15(25)19-12(9)24)13-10-11(23)17(30-13,8-29-31(26,27)28)7-22(10)14(18-5)20-16(2,3)4/h6,10-11,13,23H,7-8H2,1-5H3,(H,18,20)(H,19,24,25)(H2,26,27,28)/t10-,11+,13-,17-/m1/s1
InChIKey: VZAHOKWRQQERGL-WYFUGZQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CN3C(=NC(C)(C)C)NC)COP(=O)(O)O)O
CACTVS 3.385CNC(=NC(C)(C)C)N1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H]1[C@@H]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN3C(=NC(C)(C)C)NC)COP(=O)(O)O)O
CACTVS 3.385CNC(=NC(C)(C)C)N1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=C(C)C(=O)NC3=O
Name:[(1R,3R,4R,7S)-5-(N'-tert-butyl-N-methyl-carbamimidoyl)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
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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