BioLiP

PDB

BioLiP

PDB CCD ID:

A0U

Number of entries in BioLiP:

Chemical formula:

C16 H24 N4 O3

InChI:

InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+

InChIKey:

NNHMMRHKBKUPKO-SFQUDFHCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccccc1)C=N
CACTVS 3.385	CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N

Name:

~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

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).