BioLiP

PDB

BioLiP

PDB CCD ID:

GY3

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O3

InChI:

InChI=1S/C18H22N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h4,10-11,16H,1,5-9H2,2-3H3

InChIKey:

CYYDMVKNZPACLF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C
ACDLabs 12.01	O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC3
CACTVS 3.370	CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O

Name:

8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione

ZINC:

ZINC000103544004

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).