BioLiP

PDB

BioLiP

PDB CCD ID:

JQO

Number of entries in BioLiP:

Chemical formula:

C17 H27 F N2 O4 S

InChI:

InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1

InChIKey:

IBRVWKVLICVNRM-HOCLYGCPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)CC(CO)NC(=O)C(C(C)C)NS(=O)(=O)c1ccc(cc1)F
CACTVS 3.385	CC(C)C[C@@H](CO)NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)F

Name:

(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]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).