BioLiP

PDB

BioLiP

PDB CCD ID:

A1MC9

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5 O2 S

InChI:

InChI=1S/C17H21N5O2S/c18-15(23)12-3-5-19-14(10-12)4-8-22-7-1-2-13(11-22)16(24)21-17-20-6-9-25-17/h3,5-6,9-10,13H,1-2,4,7-8,11H2,(H2,18,23)(H,20,21,24)/t13-/m0/s1

InChIKey:

CIGFTHKRBSLHEK-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(cc1C(=O)N)CCN2CCCC(C2)C(=O)Nc3nccs3
CACTVS 3.385	NC(=O)c1ccnc(CCN2CCC[C@@H](C2)C(=O)Nc3sccn3)c1
OpenEye OEToolkits 2.0.7	c1cnc(cc1C(=O)N)CCN2CCC[C@@H](C2)C(=O)Nc3nccs3
CACTVS 3.385	NC(=O)c1ccnc(CCN2CCC[CH](C2)C(=O)Nc3sccn3)c1

Name:

2-[2-[(3~{S})-3-(1,3-thiazol-2-ylcarbamoyl)piperidin-1-yl]ethyl]pyridine-4-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).