BioLiP

PDB

BioLiP

PDB CCD ID:

P0U

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O3

InChI:

InChI=1S/C14H17NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h5-9H,1-4H3/t9-/m1/s1

InChIKey:

DIOZLEANHAFFJH-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2C=CN(C)C(=O)[C@H](C)c2cc1OC
OpenEye OEToolkits 3.1.0.0	CC1c2cc(c(cc2C=CN(C1=O)C)OC)OC
OpenEye OEToolkits 3.1.0.0	C[C@@H]1c2cc(c(cc2C=CN(C1=O)C)OC)OC
CACTVS 3.385	COc1cc2C=CN(C)C(=O)[CH](C)c2cc1OC

Name:

(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one

ChEMBL:

CHEMBL5220623

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).