BioLiP

PDB

BioLiP

PDB CCD ID:

4TM

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O3 S

InChI:

InChI=1S/C17H20N2O3S/c1-17(2,3)16(21)18-14(15(20)19-22)12-6-4-11(5-7-12)13-8-9-23-10-13/h4-10,14,22H,1-3H3,(H,18,21)(H,19,20)/t14-/m1/s1

InChIKey:

MHNLFRWKFJGARR-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cscc2
OpenEye OEToolkits 1.9.2	CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccsc2)C(=O)NO
CACTVS 3.385	CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cscc2
ACDLabs 12.01	CC(C)(C(NC(c1ccc(cc1)c2ccsc2)C(=O)NO)=O)C
OpenEye OEToolkits 1.9.2	CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccsc2)C(=O)NO

Name:

N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide

ZINC:

ZINC000584904962

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).