BioLiP

PDB

BioLiP

PDB CCD ID:

8QX

Number of entries in BioLiP:

Chemical formula:

C23 H26 Br F N4 O2

InChI:

InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1

InChIKey:

LMBFVVBQYYWDKN-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
OpenEye OEToolkits 2.0.6	CC1=Nc2ccc(nc2C(=O)N1CC3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
OpenEye OEToolkits 2.0.6	CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
CACTVS 3.385	CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C

Name:

6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

ChEMBL:

CHEMBL1956994

ZINC:

ZINC000073294106

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).