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BioLiP

PDB CCD ID: 6DE
Number of entries in BioLiP: 2
Chemical formula: C14 H15 Cl N2 O2
InChI: InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKey: XQCKNCFQOJFQFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C
Name:1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBL: CHEMBL519827
DrugBank: DB03807
ZINC: ZINC000012503927
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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