BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4S

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O3 S

InChI:

InChI=1S/C17H22N4O3S/c1-25-14-8-12-10(4-5-15(22)19-12)7-13(14)20-17(24)21-6-2-3-11(9-21)16(18)23/h7-8,11H,2-6,9H2,1H3,(H2,18,23)(H,19,22)(H,20,24)/t11-/m0/s1

InChIKey:

HCSAFLQJXYLSLY-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[CH](C3)C(N)=O
CACTVS 3.385	CSc1cc2NC(=O)CCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O
ACDLabs 14.52	O=C(Nc1cc2CCC(=O)Nc2cc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1cc2c(cc1NC(=O)N3CCC[C@@H](C3)C(=O)N)CCC(=O)N2
OpenEye OEToolkits 3.1.0.0	CSc1cc2c(cc1NC(=O)N3CCCC(C3)C(=O)N)CCC(=O)N2

Name:

(3S)-N~1~-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]piperidine-1,3-dicarboxamide

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).