BioLiP

PDB

BioLiP

PDB CCD ID:

DJL

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl F N O

InChI:

InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1

InChIKey:

QGNCSBUPDDCXSH-CYBMUJFWSA-O

SMILES:

Software	SMILES
CACTVS 3.370	CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
CACTVS 3.370	CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
ACDLabs 12.01	Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
OpenEye OEToolkits 1.7.6	CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
OpenEye OEToolkits 1.7.6	CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]

Name:

(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium

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).