BioLiP

PDB

BioLiP

PDB CCD ID:

BPX

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O6

InChI:

InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1

InChIKey:

CGGNZMVODZPHHK-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341	OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O

Name:

(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

DrugBank:

DB07484

ZINC:

ZINC000039258292

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).