SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C19 H25 F3 N4

InChI:

InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)

InChIKey:

HEAUHZMVJKXAQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C(F)(F)F

Name:

N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE

ChEMBL:

ZINC:

ZINC000263620501

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).