BioLiP

PDB

BioLiP

PDB CCD ID:

QMU

Number of entries in BioLiP:

Chemical formula:

C19 H20 Br N3 O3

InChI:

InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

InChIKey:

LWUDDYHYYNNIQI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4C2CCC4)Br
CACTVS 3.385	CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12
CACTVS 3.385	CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12
OpenEye OEToolkits 3.1.0.0	CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4[C@H]2CCC4)Br

Name:

Bretazenil;
~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

ChEMBL:

CHEMBL366947

ZINC:

ZINC000000597316

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).