BioLiP

PDB

BioLiP

PDB CCD ID:

QWY

Number of entries in BioLiP:

Chemical formula:

C21 H19 N5 O S2

InChI:

InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)

InChIKey:

FGRXYHXHXBKKAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N
CACTVS 3.385	Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
ACDLabs 12.01	c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N

Name:

3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

ChEMBL:

CHEMBL4516506

ZINC:

ZINC000009992869

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).