BioLiP

PDB

BioLiP

PDB CCD ID:

EA6

Number of entries in BioLiP:

Chemical formula:

C14 H19 Cl F N5 O2

InChI:

InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)

InChIKey:

LWMCHYYYRYHTJY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
OpenEye OEToolkits 2.0.7	CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C

Name:

1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

ChEMBL:

CHEMBL4803414

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).