BioLiP

PDB

BioLiP

PDB CCD ID:

JWY

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl F N5 O2

InChI:

InChI=1S/C24H21ClFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

InChIKey:

VWSRPILDGFSBIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC
CACTVS 3.385	CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
ACDLabs 12.01	c2c(NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3)cnc(c4)NC)CC)Cl)F

Name:

N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea

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).