BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRB

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl F2 N5 O2

InChI:

InChI=1S/C20H16ClF2N5O2/c21-14-3-1-2-13(8-14)20(22,23)12-30-17-11-26-15(9-27-17)18(29)28-19(4-5-19)16-10-24-6-7-25-16/h1-3,6-11H,4-5,12H2,(H,28,29)

InChIKey:

QMNWVTZDJYYZOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)Cl)C(COc2cnc(cn2)C(=O)NC3(CC3)c4cnccn4)(F)F
ACDLabs 14.52	Clc1cccc(c1)C(F)(F)COc1cnc(cn1)C(=O)NC1(CC1)c1cnccn1
CACTVS 3.385	FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4

Name:

5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide

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).