SEQ2FUN

BioLiP

PDB CCD ID: J77
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N3 O3
InChI: InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChIKey: KCHIOGFOPPOUJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C
ACDLabs 10.04O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)CC2)cc3
CACTVS 3.341CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1
Name:(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE;
R77975
ChEMBL: CHEMBL298019
DrugBank: DB08012
ZINC: ZINC000000538202
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).