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BioLiP

PDB CCD ID: C5U
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O6
InChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC
CACTVS 3.385COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C
Name:dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
ChEMBL: CHEMBL193
DrugBank: DB01115
ZINC: ZINC000085205448
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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