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BioLiP

PDB CCD ID: OY3
Number of entries in BioLiP: 2
Chemical formula: C17 H18 Br N2 O7 P
InChI: InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+
InChIKey: QODYJTOPURJJAH-MTTBYZIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\[NH+]=C(/Cc2cccc(c2)Br)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
CACTVS 3.385CC1=C([O-])C(=C[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.385CC1=C([O-])\C(=C/[NH+]=C(Cc2cccc(Br)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(=C[NH+]=C(Cc2cccc(c2)Br)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
ACDLabs 12.01O=C(O)C(\Cc1cccc(Br)c1)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
Name:(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
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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