BioLiP

PDB

BioLiP

PDB CCD ID:

ZNP

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O3

InChI:

InChI=1S/C10H12N2O3/c11-10(13)9(7-12(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,13)/t9-/m1/s1

InChIKey:

JJVMCABGSUOHSC-SECBINFHSA-N

SMILES:

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

Name:

(2R)-2-benzyl-3-nitropropanamide

ChEMBL:

CHEMBL1236974

ZINC:

ZINC000058649722

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).