BioLiP

PDB

BioLiP

PDB CCD ID:

H2G

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O S

InChI:

InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m0/s1

InChIKey:

JLVFMHMDKADIAM-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(CC(C)O)Cc1ccc(s1)C
CACTVS 3.385	C[CH](O)CNCc1sc(C)cc1
CACTVS 3.385	C[C@H](O)CNCc1sc(C)cc1
OpenEye OEToolkits 2.0.6	Cc1ccc(s1)CNCC(C)O
OpenEye OEToolkits 2.0.6	Cc1ccc(s1)CNC[C@H](C)O

Name:

(2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

ZINC:

ZINC000000360079

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).