BioLiP

PDB

BioLiP

PDB CCD ID:

Q6I

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br N2 O S

InChI:

InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-

InChIKey:

PHGWIHJDMHTLMX-ZZEZOPTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3)Br
ACDLabs 12.01	O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br)c1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc(c3)Br
CACTVS 3.385	Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3

Name:

(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone

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).