BioLiP

PDB

BioLiP

PDB CCD ID:

KW5

Number of entries in BioLiP:

Chemical formula:

C17 H21 Br N4 O5 S

InChI:

InChI=1S/C17H21BrN4O5S/c1-11-3-2-6-21(9-11)28(26,27)14-7-12(4-5-13(14)18)20-15(23)10-22-16(24)8-19-17(22)25/h4-5,7,11H,2-3,6,8-10H2,1H3,(H,19,25)(H,20,23)/t11-/m0/s1

InChIKey:

ANTNWJRSPNQTEF-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)CNC3=O
CACTVS 3.385	C[C@H]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br
CACTVS 3.385	C[CH]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br
OpenEye OEToolkits 2.0.7	CC1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)CNC3=O

Name:

2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide

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).