BioLiP

PDB

BioLiP

PDB CCD ID:

A1B48

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O2 S

InChI:

InChI=1S/C17H24N4O2S/c1-24-16-14(9-11-5-2-3-7-13(11)19-16)20-17(23)21-8-4-6-12(10-21)15(18)22/h9,12H,2-8,10H2,1H3,(H2,18,22)(H,20,23)/t12-/m0/s1

InChIKey:

CTFZKMLNMWYZII-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1c(cc2c(n1)CCCC2)NC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1c(cc2c(n1)CCCC2)NC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	CSc1nc2CCCCc2cc1NC(=O)N3CCC[C@@H](C3)C(N)=O
CACTVS 3.385	CSc1nc2CCCCc2cc1NC(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52	O=C(Nc1cc2CCCCc2nc1SC)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-[2-(methylsulfanyl)-5,6,7,8-tetrahydroquinolin-3-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).