BioLiP

PDB

BioLiP

PDB CCD ID:

40Y

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O3

InChI:

InChI=1S/C20H22N2O3/c1-11-13-6-7-25-17-8-12(19(21)24)4-5-14(17)22(13)15-9-20(2,3)10-16(23)18(11)15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,21,24)

InChIKey:

CXFXSTHDYJQJAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(cc4OCC2)C(=O)N
ACDLabs 12.01	O=C(N)c3cc4OCCc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3
CACTVS 3.385	Cc1c2CCOc3cc(ccc3n2c4CC(C)(C)CC(=O)c14)C(N)=O

Name:

8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide

ChEMBL:

CHEMBL3403716

ZINC:

ZINC000221484007

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).