BioLiP

PDB

BioLiP

PDB CCD ID:

KFJ

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O5

InChI:

InChI=1S/C10H12N2O5/c11-9(10(14)15)8(13)5-6-1-3-7(4-2-6)12(16)17/h1-4,8-9,13H,5,11H2,(H,14,15)/t8-,9+/m1/s1

InChIKey:

HUGPLGZGZBFEOQ-BDAKNGLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C[C@H]([C@@H](C(=O)O)N)O)[N+](=O)[O-]
CACTVS 3.385	N[C@@H]([C@H](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
ACDLabs 12.01	C(N)(C(O)=O)C(Cc1ccc(cc1)[N+]([O-])=O)O
OpenEye OEToolkits 2.0.6	c1cc(ccc1CC(C(C(=O)O)N)O)[N+](=O)[O-]
CACTVS 3.385	N[CH]([CH](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O

Name:

4-(4-nitrophenyl)-L-threonine

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).