BioLiP

PDB

BioLiP

PDB CCD ID:

A1ADY

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O4

InChI:

InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1

InChIKey:

SDZGVFSSLGTJAJ-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385	N[C@@H](Cc1ccccc1[N+]([O-])=O)C(O)=O
ACDLabs 12.01	O=[N+]([O-])c1ccccc1CC(N)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C[C@@H](C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385	N[CH](Cc1ccccc1[N+]([O-])=O)C(O)=O

Name:

(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol

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).