BioLiP

PDB

BioLiP

PDB CCD ID:

FZP

Number of entries in BioLiP:

Chemical formula:

C25 H24 F N7 O3

InChI:

InChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)

InChIKey:

RAWSYDZNFQZYFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1)N(c2ccnc(n2)Nc3ccn(n3)C)C(=O)OCc4ccc(cc4)F
CACTVS 3.385	CCC(=O)Nc1cccc(c1)N(C(=O)OCc2ccc(F)cc2)c3ccnc(Nc4ccn(C)n4)n3
ACDLabs 12.01	c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)cc2)c3cccc(c3)NC(CC)=O)ccn4

Name:

(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate

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).