BioLiP

PDB

BioLiP

PDB CCD ID:

J78

Number of entries in BioLiP:

Chemical formula:

C22 H29 N3 O3

InChI:

InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

InChIKey:

UEIUDEUUVLYRFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn3)C
CACTVS 3.341	CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C)nn3)cc1
ACDLabs 10.04	O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(cc1)C)CC2)cc3

Name:

(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE;
R78206

DrugBank:

DB08013

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).