BioLiP

PDB

BioLiP

PDB CCD ID:

U0C

Number of entries in BioLiP:

Chemical formula:

C27 H32 N4 O3

InChI:

InChI=1S/C27H32N4O3/c1-30-16-19-11-20(31-9-7-28-8-10-31)5-6-21(19)23-15-29-14-22(24(23)17-30)18-12-25(32-2)27(34-4)26(13-18)33-3/h5-6,11-15,28H,7-10,16-17H2,1-4H3

InChIKey:

YNAFROCLXSLUGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7	CN1Cc2cc(ccc2-c3cncc(c3C1)c4cc(c(c(c4)OC)OC)OC)N5CCNCC5

Name:

6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine

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).