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BioLiP

PDB CCD ID: DPX
Number of entries in BioLiP: 8
Chemical formula: C11 H20 N4 O8 P2 S
InChI: InChI=1S/C11H20N4O8P2S/c1-6(13-3-8-4-14-7(2)15-11(8)12)10(26)9(16)5-22-25(20,21)23-24(17,18)19/h4,9,13,16,26H,3,5H2,1-2H3,(H,20,21)(H2,12,14,15)(H2,17,18,19)/b10-6-/t9-/m1/s1
InChIKey: XHCFSNVIKLFNIT-WPVMNKCKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C\C(NCc1cnc(C)nc1N)=C(S)/[C@H](O)CO[P@@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN/C(=C(/[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O)\S)/C
CACTVS 3.341CC(NCc1cnc(C)nc1N)=C(S)[CH](O)CO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC(O)C(/S)=C(/NCc1cnc(nc1N)C)C
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(=C(C(COP(=O)(O)OP(=O)(O)O)O)S)C
Name:MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER
ZINC: ZINC000103539480
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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