BioLiP

PDB

BioLiP

PDB CCD ID:

7Q8

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl In N4 S

InChI:

InChI=1S/C13H14N4S.ClH.In/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11;;/h3-9H,1-2H3,(H,16,18);1H;/q;;+2/p-2/b14-9+;;

InChIKey:

UONWAYHNZCSNIT-CAJRCRMVSA-L

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=NN=Cc1ccc2ccccc2n1)S[In]Cl
OpenEye OEToolkits 2.0.7	CN(C)C1=N[N]2=CC3=CC=C4C=CC=CC4=[N]3[In]2(S1)Cl

Name:

16-chloranyl-~{N},~{N}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaza-16$l^{4}-indatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,3,5,7,9,11,13-heptaen-14-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).