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BioLiP

PDB CCD ID: 3JY
Number of entries in BioLiP: 4
Chemical formula: C13 H19 N2 O8 P
InChI: InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1
InChIKey: VZWKSNLNIFIGPO-VDDIYKPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](O[CH]1CC[CH](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O
ACDLabs 12.01O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)OC)P(=O)(O)O
CACTVS 3.385COC(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)O[C@@H](C(=O)OC)P(=O)(O)O
Name:[(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
ZINC: ZINC000263621159
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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