BioLiP

PDB

BioLiP

PDB CCD ID:

K3O

Number of entries in BioLiP:

Chemical formula:

C15 H14 F3 N5

InChI:

InChI=1S/C15H14F3N5/c1-2-20-12-11-10(7-21-13(11)23-14(19)22-12)8-4-3-5-9(6-8)15(16,17)18/h3-7H,2H2,1H3,(H4,19,20,21,22,23)

InChIKey:

KYUVULCVGJSWCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c12
ACDLabs 12.01	FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(NCC)c21
OpenEye OEToolkits 2.0.7	CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c3)C(F)(F)F

Name:

N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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).