BioLiP

PDB

BioLiP

PDB CCD ID:

A1CVJ

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O S

InChI:

InChI=1S/C12H18N2OS/c1-8(2)13-12(15)14-6-4-11-10(9(14)3)5-7-16-11/h5,7-9H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1

InChIKey:

XPOMGKHWPJNPLH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H]1c2ccsc2CCN1C(=O)NC(C)C
ACDLabs 14.52	CC(C)NC(=O)N1CCc2sccc2C1C
CACTVS 3.385	CC(C)NC(=O)N1CCc2sccc2[CH]1C
OpenEye OEToolkits 3.1.0.0	CC1c2ccsc2CCN1C(=O)NC(C)C
CACTVS 3.385	CC(C)NC(=O)N1CCc2sccc2[C@@H]1C

Name:

(4S)-4-methyl-N-(propan-2-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

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).