BioLiP

PDB

BioLiP

PDB CCD ID:

4DI

Number of entries in BioLiP:

Chemical formula:

C7 H17 N3 S

InChI:

InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

InChIKey:

UFYJLJINUGVUHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/SCCCCN(C)C
OpenEye OEToolkits 1.5.0	[H]N=C(N)SCCCCN(C)C
CACTVS 3.341	CN(C)CCCCSC(N)=N
ACDLabs 10.04	[N@H]=C(SCCCCN(C)C)N

Name:

4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE;
SKF-91488;
4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHYLAMINO)BUTYLISOTHIOUREA

ChEMBL:

CHEMBL1230270

DrugBank:

DB07106

ZINC:

ZINC000029747245

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).