BioLiP

PDB

BioLiP

PDB CCD ID:

8WJ

Number of entries in BioLiP:

Chemical formula:

C22 H29 N3 O4 S2

InChI:

InChI=1S/C22H29N3O4S2/c26-20-15-18(31(28,29)17-8-4-5-9-17)10-12-25(20)19(14-16-6-2-1-3-7-16)21(27)24-22-23-11-13-30-22/h10-13,15-17,19H,1-9,14H2,(H,23,24,27)/t19-/m0/s1

InChIKey:

AIIAMUOQMJYEJH-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1csc(n1)NC(=O)C(CC2CCCCC2)N3C=CC(=CC3=O)S(=O)(=O)C4CCCC4
CACTVS 3.385	O=C(Nc1sccn1)[CH](CC2CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4
CACTVS 3.385	O=C(Nc1sccn1)[C@H](CC2CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4
ACDLabs 12.01	N(c1sccn1)C(=O)C(CC2CCCCC2)N3C(C=C(C=C3)S(C4CCCC4)(=O)=O)=O
OpenEye OEToolkits 2.0.6	c1csc(n1)NC(=O)[C@H](CC2CCCCC2)N3C=CC(=CC3=O)S(=O)(=O)C4CCCC4

Name:

(2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide

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).