BioLiP

PDB

BioLiP

PDB CCD ID:

A1JD5

Number of entries in BioLiP:

Chemical formula:

C26 H40 N2 O4 S

InChI:

InChI=1S/C26H40N2O4S/c1-7-26(8-2,19-11-13-20(14-12-19)32-17-9-10-23(30)28-31)24-27-18(3)21(33-24)15-16-22(29)25(4,5)6/h11-14,22,29,31H,7-10,15-17H2,1-6H3,(H,28,30)/t22-/m0/s1

InChIKey:

CHEHAHOVAVDOHQ-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)(c1ccc(OCCCC(=O)NO)cc1)c2sc(CC[CH](O)C(C)(C)C)c(C)n2
CACTVS 3.385	CCC(CC)(c1ccc(OCCCC(=O)NO)cc1)c2sc(CC[C@H](O)C(C)(C)C)c(C)n2
OpenEye OEToolkits 2.0.7	CCC(CC)(c1ccc(cc1)OCCCC(=O)NO)c2nc(c(s2)CC[C@@H](C(C)(C)C)O)C
OpenEye OEToolkits 2.0.7	CCC(CC)(c1ccc(cc1)OCCCC(=O)NO)c2nc(c(s2)CCC(C(C)(C)C)O)C

Name:

4-[4-[3-[5-[(3~{S})-4,4-dimethyl-3-oxidanyl-pentyl]-4-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenoxy]-~{N}-oxidanyl-butanamide

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).