BioLiP

PDB

BioLiP

PDB CCD ID:

P38

Number of entries in BioLiP:

Chemical formula:

C33 H32 N8 O3

InChI:

InChI=1S/C33H32N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20H,3,13-16H2,1-2H3,(H,37,43)(H,38,42)(H,35,36,39)

InChIKey:

ABOUJDCZZMNXIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(=C)c4ccccc4)C)NC(=O)c5ccnc(c5)N6CCOCC6
CACTVS 3.341	Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45
ACDLabs 10.04	O=C(NC(/c1ccccc1)=C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C)c6)C

Name:

5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ZINC:

ZINC000039046721

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).