BioLiP

PDB

BioLiP

PDB CCD ID:

YWX

Number of entries in BioLiP:

Chemical formula:

C19 H13 F3 N6 O

InChI:

InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-

InChIKey:

CZMOUVMERVDBNS-OUBWWKSTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
ACDLabs 12.01	O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F

Name:

2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
inhibitor CT1, bound form

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).