BioLiP

PDB

BioLiP

PDB CCD ID:

7W2

Number of entries in BioLiP:

Chemical formula:

C11 H10 F5 N O2

InChI:

InChI=1S/C11H10F5NO2/c12-6-3-5(1-2-8(17)10(18)19)4-7(13)9(6)11(14,15)16/h3-4,8H,1-2,17H2,(H,18,19)/t8-/m0/s1

InChIKey:

IPKHUYODNKUTOQ-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCc1cc(F)c(c(F)c1)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1F)C(F)(F)F)F)CC[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](CCc1cc(F)c(c(F)c1)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1F)C(F)(F)F)F)CCC(C(=O)O)N

Name:

(2S)-2-azanyl-4-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]butanoic acid

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).