BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0W

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O2 S

InChI:

InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)

InChIKey:

NVFMMXVDSJFVNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4
ACDLabs 14.52	O=C(NCCCN1CCCCCC1)c1cc2C(=O)N(C)c3ccccc3c2s1
OpenEye OEToolkits 3.1.0.0	CN1c2ccccc2-c3c(cc(s3)C(=O)NCCCN4CCCCCC4)C1=O

Name:

N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide

ChEMBL:

CHEMBL532155

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).