BioLiP

PDB

BioLiP

PDB CCD ID:

1EH

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O2 S2

InChI:

InChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)

InChIKey:

SKAFXNGFXPGQIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
ACDLabs 12.01	O=C(c3sc(c2c1c(sc(C(=O)N)c1)ccc2)cc3)NCc4ccnc(Cl)c4
OpenEye OEToolkits 1.7.6	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl

Name:

4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL5074567

ZINC:

ZINC000095920691

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).