BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIA

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O S

InChI:

InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1

InChIKey:

YEJVVFOJMOHFRL-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCC[CH](O)c1sccc1
CACTVS 3.385	CNCC[C@H](O)c1sccc1
OpenEye OEToolkits 2.0.7	CNCCC(c1cccs1)O
OpenEye OEToolkits 2.0.7	CNCC[C@@H](c1cccs1)O

Name:

(1S)-3-(methylamino)-1-thiophen-2-yl-propan-1-ol

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).