BioLiP

PDB

BioLiP

PDB CCD ID:

7OJ

Number of entries in BioLiP:

Chemical formula:

C18 H15 Br F3 N5 O

InChI:

InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1

InChIKey:

TTWAYHJJEHLVNR-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
ACDLabs 12.01	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Br)c(cc3)F)=O)C4)F
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F
CACTVS 3.385	Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1

Name:

(3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

ChEMBL:

CHEMBL4074744

ZINC:

ZINC000584905441

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).