BioLiP

PDB

BioLiP

PDB CCD ID:

WO1

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3

InChI:

InChI=1S/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m1/s1

InChIKey:

KTNFUDPJGVBBNF-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC[C@H](C1)OC(=O)c2ccco2
CACTVS 3.385	CN1CCC[CH](C1)OC(=O)c2occc2
ACDLabs 12.01	c2cc(C(=O)OC1CCCN(C)C1)oc2
OpenEye OEToolkits 2.0.7	CN1CCCC(C1)OC(=O)c2ccco2
CACTVS 3.385	CN1CCC[C@H](C1)OC(=O)c2occc2

Name:

(3R)-1-methylpiperidin-3-yl furan-2-carboxylate

ZINC:

ZINC000000187980

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).