BioLiP

PDB

BioLiP

PDB CCD ID:

ECD

Number of entries in BioLiP:

Chemical formula:

C6 H12 N3 O2

InChI:

InChI=1S/C6H11N3O2/c7-6-8-3-4(9-6)1-2-5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/p+1/t4-/m1/s1

InChIKey:

XWJJYUBXTJRSEQ-SCSAIBSYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1[C@H](NC(=[NH2+])N1)CCC(=O)O
CACTVS 3.370	OC(=O)CC[CH]1CNC(=[NH2+])N1
ACDLabs 12.01	O=C(O)CCC1NC(/NC1)=[NH2+]
CACTVS 3.370	OC(=O)CC[C@@H]1CNC(=[NH2+])N1
OpenEye OEToolkits 1.7.6	C1C(NC(=[NH2+])N1)CCC(=O)O

Name:

(4R)-4-(2-carboxyethyl)imidazolidin-2-iminium

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).