BioLiP

PDB

BioLiP

PDB CCD ID:

C1A

Number of entries in BioLiP:

Chemical formula:

C14 H22 N8 S2

InChI:

InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)

InChIKey:

UQMGTQSCMRRWFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
OpenEye OEToolkits 1.7.2	[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N
OpenEye OEToolkits 1.7.2	Cc1cc(c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N
ACDLabs 12.01	S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C

Name:

(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate);
4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE

ChEMBL:

CHEMBL213969

ZINC:

ZINC000014966613

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).