BioLiP

PDB

BioLiP

PDB CCD ID:

1ZB

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O2

InChI:

InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1

InChIKey:

CBOIZHHBFFTMCQ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCC(=O)N[CH](Cc1ccccc1)C(=O)C=[N+]=[N-]
ACDLabs 12.01	[N-]=[N+]=C\C(=O)C(NC(=O)CN)Cc1ccccc1
CACTVS 3.370	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-]
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC(=O)CN
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)CN

Name:

N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide

ChEMBL:

CHEMBL448143

ZINC:

ZINC000013519194

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).