BioLiP

PDB

BioLiP

PDB CCD ID:

27A

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 S

InChI:

InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-

InChIKey:

KAASZVAHBVMHCO-NXVVXOECSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)c2ccccc2CN=NC(=S)N
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)c2ccccc2C/N=N\C(=S)N
ACDLabs 10.04	S=C(/N=N\Cc2c(N1CCN(C)CC1)cccc2)N
CACTVS 3.341	CN1CCN(CC1)c2ccccc2CN=NC(N)=S

Name:

(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

DrugBank:

DB06941

ZINC:

ZINC000053683725

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).