BioLiP

PDB

BioLiP

PDB CCD ID:

Y7W

Number of entries in BioLiP:

Chemical formula:

C22 H21 F4 N5 O3

InChI:

InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

InChIKey:

FWZAWAUZXYCBKZ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H](C)C(F)(F)F)c(N)c3C(N)=O
CACTVS 3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(N)c3C(N)=O
OpenEye OEToolkits 2.0.7	CC(C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
OpenEye OEToolkits 2.0.7	C[C@@H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N
ACDLabs 12.01	FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O

Name:

pirtobrutinib;
5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4650485

DrugBank:

DB17472

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).