BioLiP

PDB

BioLiP

PDB CCD ID:

A1LYF

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O2

InChI:

InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1

InChIKey:

VFDJEJCELMPUBS-CHDHTGKKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)N1
CACTVS 3.385	CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH]cn2
OpenEye OEToolkits 2.0.7	CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N1
CACTVS 3.385	CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2

Name:

(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-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).