BioLiP

PDB

BioLiP

PDB CCD ID:

XRS

Number of entries in BioLiP:

Chemical formula:

C10 H19 N3 O

InChI:

InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7,9H,5,8H2,1-4H3/t9-/m1/s1

InChIKey:

VPQCJEWNIYWNLE-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1nccn1C)CCC(N(C)C)C
OpenEye OEToolkits 1.9.2	CC(CCOc1nccn1C)N(C)C
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@H](CCOc1nccn1C)N(C)C
CACTVS 3.385	C[CH](CCOc1nccn1C)N(C)C

Name:

(2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine

ChEMBL:

CHEMBL2312565

ZINC:

ZINC000095594541

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).