BioLiP

PDB

BioLiP

PDB CCD ID:

FKG

Number of entries in BioLiP:

Chemical formula:

C16 H15 F3 N4 O2

InChI:

InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-6,8,24H,7H2,1-2H3,(H,20,21,25)/t8-/m0/s1

InChIKey:

WOPONWMJGIDXSF-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=Nc2c(c(nn2[C@@H](C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1
CACTVS 3.385	C[C@H](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(C)=N3)CO
CACTVS 3.385	C[CH](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6	CC1=Nc2c(c(nn2C(C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1

Name:

3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL4211122

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).