BioLiP

PDB

BioLiP

PDB CCD ID:

A5V

Number of entries in BioLiP:

Chemical formula:

C16 H25 N O2

InChI:

InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1

InChIKey:

WJIGGYYSZBWCGC-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC[C@H](O)c1cccc(OCC2CCCCC2)c1
CACTVS 3.385	NCC[CH](O)c1cccc(OCC2CCCCC2)c1
ACDLabs 12.01	O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)OCC2CCCCC2)[C@H](CCN)O

Name:

(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

ChEMBL:

CHEMBL4795596

ZINC:

ZINC000059226425

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).