BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6U

Number of entries in BioLiP:

Chemical formula:

C12 H17 Cu N4 S

InChI:

InChI=1S/C12H18N4S.Cu/c1-9(2)11(10-7-5-6-8-13-10)14-15-12(17)16(3)4;/h5-9H,1-4H3,(H,15,17);/q;+3/p-1/b14-11+;

InChIKey:

MMVNHFWKDOBSNA-JHGYPSGKSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1=[N+]2N=C(S[Cu]2[n+]3c1cccc3)N(C)C
CACTVS 3.385	CC(C)C1=[N+]2N=C(S[Cu]2[n+]3ccccc13)N(C)C

Name:

~{N},~{N}-dimethyl-7-propan-2-yl-3-thia-5-aza-1,6-diazonia-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-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).