BioLiP

PDB

BioLiP

PDB CCD ID:

TZX

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O4

InChI:

InChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3

InChIKey:

QFFKJPJEWNRMHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)c2cncc-3c2CCOc4c3ccc(c4)N5CCNCC5

Name:

9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine

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).