BioLiP

PDB

BioLiP

PDB CCD ID:

9IG

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N O

InChI:

InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1

InChIKey:

ZVQUCWXZCKWZBP-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)OC)NCCCc2ccccc2Cl
CACTVS 3.385	COc1cccc(c1)[CH](C)NCCCc2ccccc2Cl
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)OC)NCCCc2ccccc2Cl
ACDLabs 12.01	Clc1ccccc1CCCNC(C)c1cccc(OC)c1

Name:

3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine

ChEMBL:

CHEMBL292376

ZINC:

ZINC000001538900

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).