BioLiP

PDB

BioLiP

PDB CCD ID:

JLD

Number of entries in BioLiP:

Chemical formula:

C13 H18 F N O

InChI:

InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1

InChIKey:

CXRHUYYZISIIMT-AAEUAGOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F
CACTVS 3.385	CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2
ACDLabs 12.01	c2(C1CCN(C)CC1CO)ccc(cc2)F
CACTVS 3.385	CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6	CN1CCC(C(C1)CO)c2ccc(cc2)F

Name:

[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

ChEMBL:

CHEMBL4971536

ZINC:

ZINC000002529787

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).