BioLiP

PDB

BioLiP

PDB CCD ID:

JMN

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O2

InChI:

InChI=1S/C16H21NO2/c1-4-8-17-9-7-16(15(18)11-17)19-14-6-5-12(2)13(3)10-14/h1,5-6,10,15-16,18H,7-9,11H2,2-3H3/t15-,16-/m0/s1

InChIKey:

DUHWBGRBPQCVNS-HOTGVXAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)OC2CCN(CC2O)CC#C
CACTVS 3.385	Cc1ccc(O[C@H]2CCN(CC#C)C[C@@H]2O)cc1C
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C)O[C@H]2CCN(C[C@@H]2O)CC#C
CACTVS 3.385	Cc1ccc(O[CH]2CCN(CC#C)C[CH]2O)cc1C

Name:

(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-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).