BioLiP

PDB

BioLiP

PDB CCD ID:

S6O

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl N4 O2 S

InChI:

InChI=1S/C23H27ClN4O2S/c1-23(2,30-16-10-8-15(24)9-11-16)22(29)28(4)13-12-27(3)18-6-5-7-19-17(18)14-20(31-19)21(25)26/h5-11,14H,12-13H2,1-4H3,(H3,25,26)

InChIKey:

WWBHPHFJJFVXBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)N(C)CCN(C)c1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)(C)Oc3ccc(cc3)Cl)\N

Name:

~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide

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).