BioLiP

PDB

BioLiP

PDB CCD ID:

A1AE6

Number of entries in BioLiP:

Chemical formula:

C20 H25 F N4 O3 S

InChI:

InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1

InChIKey:

BAIMYTMUAKNCDJ-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COCCF
OpenEye OEToolkits 2.0.7	Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF
CACTVS 3.385	Cc1ccc(cn1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2
CACTVS 3.385	Cc1ccc(cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COCCF)n2
ACDLabs 12.01	O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN(C1)C(=O)COCCF

Name:

(3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-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).