BioLiP

PDB

BioLiP

PDB CCD ID:

LGV

Number of entries in BioLiP:

Chemical formula:

C19 H17 F N8 O

InChI:

InChI=1S/C19H17FN8O/c20-15-6-5-12(9-21-15)19(29)22-10-17-24-18(14-2-1-7-28(14)27-17)23-16-8-13(25-26-16)11-3-4-11/h1-2,5-9,11H,3-4,10H2,(H,22,29)(H2,23,24,25,26,27)

InChIKey:

FQECDJFBKXFTIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1ncc(cc1)C(=O)NCc3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5
OpenEye OEToolkits 1.7.0	c1cc2c(nc(nn2c1)CNC(=O)c3ccc(nc3)F)Nc4cc(n[nH]4)C5CC5
CACTVS 3.370	Fc1ccc(cn1)C(=O)NCc2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2

Name:

N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide

ChEMBL:

CHEMBL1222855

ZINC:

ZINC000058591398

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).