BioLiP

PDB

BioLiP

PDB CCD ID:

U2E

Number of entries in BioLiP:

Chemical formula:

C25 H31 N3 O6

InChI:

InChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30)

InChIKey:

LQHWWGHAUAZICR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C

Name:

methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate

ChEMBL:

CHEMBL4217805

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).