BioLiP

PDB

BioLiP

PDB CCD ID:

6IT

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl F3 N8

InChI:

InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+

InChIKey:

ONWCUJRODWUZTD-AOOOYVTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl
CACTVS 3.385	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
CACTVS 3.385	FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n1

Name:

~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

ChEMBL:

CHEMBL5184753

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).