BioLiP

PDB

BioLiP

PDB CCD ID:

IC4

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cu N3 O2 S

InChI:

InChI=1S/C11H15N3O2S.Cu/c1-14(2)11(17)13-12-7-8-5-4-6-9(16-3)10(8)15;/h4-7,15H,1-3H3,(H,13,17);/q;+2/p-2/b12-7+;

InChIKey:

MSEJSUKQGLGJSC-RRAJOLSVSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C1=N[N+]2=Cc3cccc(c3O[Cu-]2S1)OC
CACTVS 3.385	COc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C

Name:

13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-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).