BioLiP

PDB

BioLiP

PDB CCD ID:

A1JFZ

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O2

InChI:

InChI=1S/C13H20N2O2/c1-9-7-10(2)17-12(9)13(16)15-6-4-5-11(15)8-14-3/h7,11,14H,4-6,8H2,1-3H3/t11-/m0/s1

InChIKey:

JLLBQEBBDUVKRO-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(oc1C(=O)N2CCC[C@H]2CNC)C
CACTVS 3.385	CNC[CH]1CCCN1C(=O)c2oc(C)cc2C
OpenEye OEToolkits 2.0.7	Cc1cc(oc1C(=O)N2CCCC2CNC)C
CACTVS 3.385	CNC[C@@H]1CCCN1C(=O)c2oc(C)cc2C

Name:

(3,5-dimethylfuran-2-yl)-[(2~{S})-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

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).