BioLiP

PDB

BioLiP

PDB CCD ID:

3Z6

Number of entries in BioLiP:

Chemical formula:

C25 H21 F4 N5 O

InChI:

InChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)

InChIKey:

MXBMIZHUPORZGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(nc(nc4n(c5)C)C)N
OpenEye OEToolkits 1.7.6	Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)N
CACTVS 3.385	Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15

Name:

1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

ZINC:

ZINC000263620771

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).