BioLiP

PDB

BioLiP

PDB CCD ID:

UIM

Number of entries in BioLiP:

Chemical formula:

C28 H27 N7 O2

InChI:

InChI=1S/C28H27N7O2/c1-16(2)27(36)34-20-9-5-19(6-10-20)24-22(23-25(29)31-15-32-26(23)35(24)4)18-7-11-21(12-8-18)37-28-30-14-13-17(3)33-28/h5-16H,1-4H3,(H,34,36)(H2,29,31,32)

InChIKey:

PJTFDPCWAHARFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)cc1
OpenEye OEToolkits 2.0.7	Cc1ccnc(n1)Oc2ccc(cc2)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
CACTVS 3.385	CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)cc4

Name:

N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide

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).