BioLiP

PDB

BioLiP

PDB CCD ID:

CAN

Number of entries in BioLiP:

Chemical formula:

C4 H10 N2 O3

InChI:

InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

InChIKey:

FQPGMQABJNQLLF-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(CON)C(C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CON)[C@@H](C(=O)O)N
CACTVS 3.341	NOCC[C@H](N)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CCON
CACTVS 3.341	NOCC[CH](N)C(O)=O

Name:

CANALINE

ChEMBL:

CHEMBL1231652

DrugBank:

DB02821

ZINC:

ZINC000001531042

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).