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BioLiP

PDB CCD ID: PUS
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N4 O9 P
InChI: InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1
InChIKey: LKTMSPZJJUSLRR-FUOCOAHQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)C(=O)O)O
ACDLabs 12.01N(/C(CONC(N)=O)C(O)=O)=C\c1c(c(ncc1COP(O)(=O)O)C)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CONC(N)=O)C(O)=O)c1O
Name:(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
ZINC: ZINC000263620707
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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