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BioLiP

PDB CCD ID: G8G
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N4 O8 P2 S
InChI: InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8-
InChIKey: ODQNREFTECDKDB-FLIBITNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)OP(=O)(O)O)S)C
CACTVS 3.385Cc1ncc(CN(C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
CACTVS 3.385Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
ACDLabs 12.01S/C(CCOP(OP(O)(O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C
Name:(3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate
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)(download the PDF file).
  • 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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