BioLiP

PDB

BioLiP

PDB CCD ID:

KG0

Number of entries in BioLiP:

Chemical formula:

C20 H27 N3 O5 S

InChI:

InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1

InChIKey:

FEAXXOSOWZCDTJ-NVUXMUDASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[C@@]3(CSC(=N3)/C(=N/O)/C)C
OpenEye OEToolkits 2.0.7	CCCC(C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)C3(CSC(=N3)C(=NO)C)C
CACTVS 3.385	CCC[CH](NC(=O)[C]1(C)CSC(=N1)C(C)=NO)C2=CC(=CC(=O)O2)OCC3CC3
CACTVS 3.385	CCC[C@@H](NC(=O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(=O)O2)OCC3CC3

Name:

(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-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).