BioLiP

PDB

BioLiP

PDB CCD ID:

4BT

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 S2

InChI:

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

InChIKey:

FZWGDUUJDZCYJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)SCCc1ccc(CCSC(N)=N)cc1
OpenEye OEToolkits 1.5.0	[H]N=C(N)SCCc1ccc(cc1)CCSC(=N)N
ACDLabs 10.04	S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\SCCc1ccc(cc1)CCSC(=N)N

Name:

2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA

ChEMBL:

CHEMBL444422

DrugBank:

DB02141

ZINC:

ZINC000003806238

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).