BioLiP

PDB

BioLiP

PDB CCD ID:

QOQ

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl F2 N6

InChI:

InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1

InChIKey:

MSZCFMHHPOAAQM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n3ncn4)C(F)F
OpenEye OEToolkits 2.0.7	Cc1cc(cc(n1)Cl)CN2CCCC(C2)c3cc(nc4n3ncn4)C(F)F
CACTVS 3.385	Cc1cc(CN2CCC[C@@H](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
CACTVS 3.385	Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1

Name:

5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

ChEMBL:

CHEMBL4797527

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).