BioLiP

PDB

BioLiP

PDB CCD ID:

5TV

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl2 F N2 O2

InChI:

InChI=1S/C18H13Cl2FN2O2/c19-14-7-13(8-15(20)9-14)18(24)25-17(10-23-6-5-22-11-23)12-1-3-16(21)4-2-12/h1-9,11,17H,10H2/t17-/m1/s1

InChIKey:

QANGFQMHUQHXKD-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H](Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F
CACTVS 3.385	Fc1ccc(cc1)[CH](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
CACTVS 3.385	Fc1ccc(cc1)[C@@H](Cn2ccnc2)OC(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(Cn2ccnc2)OC(=O)c3cc(cc(c3)Cl)Cl)F
ACDLabs 12.01	Clc1cc(cc(Cl)c1)C(=O)OC(Cn1ccnc1)c1ccc(F)cc1

Name:

(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate

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).