BioLiP

PDB

BioLiP

PDB CCD ID:

LJF

Number of entries in BioLiP:

Chemical formula:

C29 H21 F N6 O2

InChI:

InChI=1S/C29H21FN6O2/c1-31-29-33-18-24(30)26(36-29)23-11-7-17-32-28(23)38-21-15-13-20(14-16-21)35-27(37)22-10-5-6-12-25(22)34-19-8-3-2-4-9-19/h2-18,34H,1H2,(H,35,37)

InChIKey:

VGOJUQQDRYARLG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3
OpenEye OEToolkits 1.7.0	C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F
ACDLabs 12.01	O=C(c2ccccc2Nc1ccccc1)Nc5ccc(Oc4ncccc4c3nc(/N=C)ncc3F)cc5

Name:

N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide

ZINC:

ZINC000058660785

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).