BioLiP

PDB

BioLiP

PDB CCD ID:

U2I

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O2

InChI:

InChI=1S/C20H19N3O2/c1-14-12-23(13-16-7-3-5-9-19(16)25-14)20(24)22-18-11-21-10-15-6-2-4-8-17(15)18/h2-11,14H,12-13H2,1H3,(H,22,24)/t14-/m0/s1

InChIKey:

GDUZGWMNCDBRFJ-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01	O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC(C)C1
CACTVS 3.385	C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CC1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3cccc4

Name:

(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

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).