BioLiP

PDB

BioLiP

PDB CCD ID:

JPU

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O4

InChI:

InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

InChIKey:

RUJBDQSFYCKFAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
OpenEye OEToolkits 2.0.7	CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
CACTVS 3.385	CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
CACTVS 3.385	CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
ACDLabs 12.01	COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC

Name:

(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

ChEMBL:

CHEMBL404216

DrugBank:

DB08811

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).