BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFT

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O S

InChI:

InChI=1S/C11H18N2OS/c1-9-3-4-13(7-11(9)14-2)6-10-5-12-8-15-10/h5,8-9,11H,3-4,6-7H2,1-2H3

InChIKey:

UXYBJSJEXNRBGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1CN(CC[CH]1C)Cc2scnc2
ACDLabs 14.52	CC1CCN(CC1OC)Cc1cncs1
OpenEye OEToolkits 3.1.0.0	CC1CCN(CC1OC)Cc2cncs2
CACTVS 3.385	CO[C@H]1CN(CC[C@H]1C)Cc2scnc2
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CCN(C[C@@H]1OC)Cc2cncs2

Name:

(3S,4S)-3-methoxy-4-methyl-1-[(1,3-thiazol-5-yl)methyl]piperidine

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).