BioLiP

PDB

BioLiP

PDB CCD ID:

64M

Number of entries in BioLiP:

Chemical formula:

C22 H19 F3 N4 O

InChI:

InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)

InChIKey:

WLYQGNIWNGFGPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc2c(c[nH]c2nc1)Cc3ccc(nc3)NCc4ccc(cc4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
CACTVS 3.370	COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(cc4)C(F)(F)F)nc3)c2c1

Name:

5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

ChEMBL:

CHEMBL4226338

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).