SEQ2FUN

BioLiP

PDB CCD ID: J80
Number of entries in BioLiP: 2
Chemical formula: C23 H31 N3 O3
InChI: InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
InChIKey: AQILFLLHLFBLLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2)cc3
OpenEye OEToolkits 1.5.0CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C
CACTVS 3.341CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1
Name:(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE;
R80633
DrugBank: DB08014
ZINC: ZINC000006403741
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).