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BioLiP

PDB CCD ID: 2B9
Number of entries in BioLiP: 4
Chemical formula: C14 H15 N4 O6 P
InChI: InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+
InChIKey: GXGBRTHJGGLQAZ-UMMCPOKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O
OpenEye OEToolkits 1.7.6CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O
Name:[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
ZINC: ZINC000098208125
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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