BioLiP

PDB

BioLiP

PDB CCD ID:

VRC

Number of entries in BioLiP:

Chemical formula:

C7 H8 N2 O3

InChI:

InChI=1S/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,6H,4,8H2

InChIKey:

RIRRHVGTJTXLLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CC(=O)C(=CC1N(=O)=O)CN
ACDLabs 12.01	O=N(=O)C1C=CC(=O)C(CN)=C1
CACTVS 3.385	NCC1=C[C@H](C=CC1=O)[N](=O)=O
CACTVS 3.385	NCC1=C[CH](C=CC1=O)[N](=O)=O

Name:

(4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one

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).