BioLiP

PDB

BioLiP

PDB CCD ID:

4VA

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl F N2 O2

InChI:

InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1

InChIKey:

DXPCUPMRYIXTFI-BLLLJJGKSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)N
ACDLabs 12.01	Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC
CACTVS 3.385	CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
CACTVS 3.385	CC[CH]([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
OpenEye OEToolkits 1.9.2	CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N

Name:

(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-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).