BioLiP

PDB

BioLiP

PDB CCD ID:

NK0

Number of entries in BioLiP:

Chemical formula:

C25 H23 N5 O2

InChI:

InChI=1S/C25H23N5O2/c1-15-8-9-18(25(32)28-19-10-11-19)12-21(15)29-24-22-16(2)20(13-30(22)27-14-26-24)23(31)17-6-4-3-5-7-17/h3-9,12-14,19H,10-11H2,1-2H3,(H,28,32)(H,26,27,29)

InChIKey:

CQPNJQRTSADQCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4)C)C(=O)NC5CC5
CACTVS 3.370	Cc1ccc(cc1Nc2ncnn3cc(c(C)c23)C(=O)c4ccccc4)C(=O)NC5CC5
ACDLabs 12.01	O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)c5ccccc5

Name:

3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide

ChEMBL:

CHEMBL1807446

ZINC:

ZINC000068245532

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).