BioLiP

PDB

BioLiP

PDB CCD ID:

HWG

Number of entries in BioLiP:

Chemical formula:

C23 H28 N2 O4

InChI:

InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

InChIKey:

JGJACZABNQGPMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C
ACDLabs 10.04	O=C(c1cc(cc(c1)C)C)N(NC(=O)c3ccc2OCCOc2c3C)C(C)(C)C
CACTVS 3.341	Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C

Name:

N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE;
3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE;
BYI6830

ChEMBL:

CHEMBL254520

DrugBank:

DB07929

ZINC:

ZINC000006521894

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).