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BioLiP

PDB CCD ID: 7DE
Number of entries in BioLiP: 4
Chemical formula: C14 H15 N3 O4
InChI: InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKey: MSYGAHOHLUJIKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
Name:3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBL: CHEMBL1230564
DrugBank: DB01959
ZINC: ZINC000000027048
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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