BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C7 H12 N2 O2

InChI:

InChI=1S/C7H12N2O2/c1-3-9-5-4(8-2)6(10)7(5)11/h4-5,8-9H,3H2,1-2H3

InChIKey:

FYAIPBIOBLLUAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCN[C@@H]1[C@H](NC)C(=O)C1=O
ACDLabs 10.04	O=C1C(=O)C(NCC)C1NC
OpenEye OEToolkits 1.5.0	CCNC1C(C(=O)C1=O)NC
CACTVS 3.341	CCN[CH]1[CH](NC)C(=O)C1=O

Name:

3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE;
SQUARIC 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).