BioLiP

PDB

BioLiP

PDB CCD ID:

4OO

Number of entries in BioLiP:

Chemical formula:

C9 H11 N4 O2

InChI:

InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8,11H,5,10H2/p+1/t8-/m0/s1

InChIKey:

PELCQEFOHMFUSP-QMMMGPOBSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CC(C(=O)O)N)N=[N+]=N
OpenEye OEToolkits 1.9.2	c1cc(ccc1C[C@@H](C(=O)O)N)N=[N+]=N
CACTVS 3.385	N[CH](Cc1ccc(cc1)N=[N+]=N)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc(cc1)N=[N+]=N)C(O)=O
ACDLabs 12.01	N(=[N+]=N)\c1ccc(CC(C(O)=O)N)cc1

Name:

4-triaza-1,2-dien-2-ium-1-yl-L-phenylalanine

ZINC:

ZINC000263620881

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).