BioLiP

PDB

BioLiP

PDB CCD ID:

E5O

Number of entries in BioLiP:

Chemical formula:

C11 H16 Br Cu N5 S

InChI:

InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;

InChIKey:

NRJWSXGYYTZDRJ-JPMXUBAOSA-L

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C
OpenEye OEToolkits 2.0.7	CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br
CACTVS 3.385	CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C

Name:

2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

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).