BioLiP

PDB

BioLiP

PDB CCD ID:

U7W

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O S

InChI:

InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m0/s1

InChIKey:

IIZZXFYIZNJNIS-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
CACTVS 3.385	C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7	C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3
OpenEye OEToolkits 2.0.7	CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3

Name:

2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

ZINC:

ZINC000054748646

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).