BioLiP

PDB

BioLiP

PDB CCD ID:

320

Number of entries in BioLiP:

Chemical formula:

C22 H16 F2 N4 O3

InChI:

InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

InChIKey:

BMPOCDJEXAXXEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
ACDLabs 10.04	Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
CACTVS 3.341	Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1

Name:

2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

ChEMBL:

CHEMBL503090

DrugBank:

DB06997

ZINC:

ZINC000016052749

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).