SEQ2FUN

BioLiP

PDB CCD ID: 5DE
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 O2
InChI: InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
InChIKey: FIEYZIRYXYDMSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2
ACDLabs 10.04O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C
Name:1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBL: CHEMBL1230397
DrugBank: DB03183
ZINC: ZINC000000109947
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).