BioLiP

PDB

BioLiP

PDB CCD ID:

50R

Number of entries in BioLiP:

Chemical formula:

C15 H11 I N2 O2 S

InChI:

InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)

InChIKey:

QHMOZKVAGIEXJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1
OpenEye OEToolkits 1.9.2	CNC(=O)c1cc2c(cncc2s1)Oc3ccc(cc3)I
ACDLabs 12.01	c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I

Name:

4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide

ChEMBL:

CHEMBL3806024

ZINC:

ZINC000036418086

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).