BioLiP

PDB

BioLiP

PDB CCD ID:

939

Number of entries in BioLiP:

Chemical formula:

C22 H24 F3 N7 O2

InChI:

InChI=1S/C22H24F3N7O2/c1-30-7-9-32(10-8-30)15-3-4-19(34-22(23,24)25)17(12-15)29-21-27-6-5-16(28-21)18-11-14(20(26)33)13-31(18)2/h3-6,11-13H,7-10H2,1-2H3,(H2,26,33)(H,27,28,29)

InChIKey:

HGBZKLOZYQAERY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N
ACDLabs 12.01	O=C(N)c1cc(n(c1)C)c2nc(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F
CACTVS 3.370	CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2

Name:

1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE

ChEMBL:

CHEMBL1933576

ZINC:

ZINC000073219127

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).