BioLiP

PDB

BioLiP

PDB CCD ID:

QRM

Number of entries in BioLiP:

Chemical formula:

C7 H9 N O2

InChI:

InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h3-4H,1-2,8H2,(H,9,10)

InChIKey:

CMKSBGMWHUXBKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(=CC(=C1)N)C(=O)O
ACDLabs 12.01	C(=O)(O)C=1CCC=C(C=1)N
CACTVS 3.385	NC1=CCCC(=C1)C(O)=O

Name:

3-aminocyclohexa-1,3-diene-1-carboxylic acid

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).