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BioLiP

PDB CCD ID: LSH
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N3 O10 P S
InChI: InChI=1S/C11H16N3O10PS/c1-5-2-14(10(17)12-8(5)16)9-6-7(15)11(24-9,3-23-25(18,19)20)4-26(21,22)13-6/h2,6-7,9,13,15H,3-4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,9-,11+/m1/s1
InChIKey: BWIQWTUDCFCICX-SZVQBCOZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2O[C]3(CO[P](O)(O)=O)C[S](=O)(=O)N[CH]2[CH]3O)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CS(=O)(=O)N3)COP(=O)(O)O)O
CACTVS 3.385CC1=CN([C@@H]2O[C@@]3(CO[P](O)(O)=O)C[S](=O)(=O)N[C@@H]2[C@@H]3O)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CS(=O)(=O)N3)COP(=O)(O)O)O
Name:[(1R,5R,7R,8S)-7-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-8-oxidanyl-3,3-bis(oxidanylidene)-6-oxa-3$l^{6}-thia-2-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate
ZINC: ZINC000584905613
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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