BioLiP

PDB

BioLiP

PDB CCD ID:

G4W

Number of entries in BioLiP:

Chemical formula:

C20 H20 F2 N6 O

InChI:

InChI=1S/C20H20F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h7-10,12-13,18,26H,1-6H2/t18-/m0/s1

InChIKey:

PZXPEVAQKNYNRX-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6	c1c(cc(cc1F)F)C2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6	c1c(cc(cc1F)F)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
CACTVS 3.385	Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N

Name:

6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile;
GSK547

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).