BioLiP

PDB

BioLiP

PDB CCD ID:

RWA

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1

InChIKey:

ZHXFDNRJCWLCGX-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
CACTVS 3.385	C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
CACTVS 3.385	C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
OpenEye OEToolkits 2.0.6	CC1(C(=O)C(NC1=O)(C)Cc2cn(nn2)c3ccccc3)C
OpenEye OEToolkits 2.0.6	C[C@]1(C(=O)C(C(=O)N1)(C)C)Cc2cn(nn2)c3ccccc3

Name:

(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

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).