BioLiP

PDB

BioLiP

PDB CCD ID:

GS2

Number of entries in BioLiP:

Chemical formula:

C27 H27 F N8 O3

InChI:

InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)

InChIKey:

DESOLSKAHZZIGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
OpenEye OEToolkits 1.5.0	CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC
ACDLabs 10.04	O=C(n2c1cc(c(OC)cc1cc2)Nc3nc5c(c(n3)Nc4cccc(F)c4C(=O)NC)ccn5)CN(C)C

Name:

2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide

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).