BioLiP

PDB

BioLiP

PDB CCD ID:

RX7

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O S

InChI:

InChI=1S/C10H17NOS/c1-8-4-5-13-9(8)6-11-10(2,3)7-12/h4-5,11-12H,6-7H2,1-3H3

InChIKey:

IFQLAGXBYFTXBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	Cc1ccsc1CNC(C)(C)CO
ACDLabs 12.01	c1(c(C)ccs1)CNC(C)(C)CO

Name:

2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol

ZINC:

ZINC000000359840

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).