BioLiP

PDB

BioLiP

PDB CCD ID:

2EB

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl I N3 O2 S

InChI:

InChI=1S/C15H17ClIN3O2S/c16-11-6-10(14(21)13(17)7-11)8-18-3-1-4-19-15(22)20-12-2-5-23-9-12/h2,5-7,9,18,21H,1,3-4,8H2,(H2,19,20,22)

InChIKey:

UJOHHPWMXXTHSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2
OpenEye OEToolkits 1.7.6	c1cscc1NC(=O)NCCCNCc2cc(cc(c2O)I)Cl
CACTVS 3.385	Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2

Name:

1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea

ZINC:

ZINC000098208147

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).