BioLiP

PDB

BioLiP

PDB CCD ID:

MXB

Number of entries in BioLiP:

Chemical formula:

C18 H21 N7 O2

InChI:

InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1

InChIKey:

ZMAXDRHDDCRKQC-MLHZQLSASA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
OpenEye OEToolkits 2.0.7	Cc1nccn1Cc2cn(nn2)CC[C@H](c3ccccc3)NC(=O)/C=N/O
OpenEye OEToolkits 2.0.7	Cc1nccn1Cc2cn(nn2)CCC(c3ccccc3)NC(=O)C=NO
CACTVS 3.385	Cc1nccn1Cc2cn(CC[C@@H](NC(=O)\C=N\O)c3ccccc3)nn2

Name:

(R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide;
(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]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).