BioLiP

PDB

BioLiP

PDB CCD ID:

3BT

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 S2

InChI:

InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)

InChIKey:

YEUSLPIIQGZHQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(N)SCCc1cccc(c1)CCSC(=N)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/SCCc1cccc(c1)CCSC(=N)N
CACTVS 3.341	NC(=N)SCCc1cccc(CCSC(N)=N)c1
ACDLabs 10.04	S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N

Name:

2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA

ChEMBL:

CHEMBL107201

DrugBank:

DB03910

ZINC:

ZINC000003806239

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).