BioLiP

PDB

BioLiP

PDB CCD ID:

UCQ

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O2

InChI:

InChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-10-6-12(7)3/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1

InChIKey:

CWMBQCIYEIIZOY-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cncc1CC(C(=O)O)N(C)C
CACTVS 3.385	CN(C)[C@@H](Cc1cncn1C)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1cncc1C[C@@H](C(=O)O)N(C)C
CACTVS 3.385	CN(C)[CH](Cc1cncn1C)C(O)=O

Name:

(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic 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).