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BioLiP

PDB CCD ID: 0KZ
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N2 O7 P
InChI: InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1
InChIKey: UGXPFKYDADDXLN-ARHDFHRDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)=O)C[C@H]23)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H](C3([C@@H]2C3)COP(=O)(O)O)O
CACTVS 3.370CC1=CN([CH]2C[CH](O)[C]3(CO[P](O)(O)=O)C[CH]23)C(=O)NC1=O
ACDLabs 12.01O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)COP(=O)(O)O)O
Name:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate;
2'-exo-methanocarba-thymidine monophosphate;
North-methanocarba-thymidine monophosphate
ZINC: ZINC000098207821
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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