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BioLiP

PDB CCD ID: 3DE
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N2 O2
InChI: InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1
InChIKey: BUIZDUYEIRRDAV-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C
CACTVS 3.341CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2
Name:3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
DrugBank: DB07051
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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