BioLiP

PDB

BioLiP

PDB CCD ID:

PDB

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl F3 N4 O

InChI:

InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1

InChIKey:

FFPXPXOAFQCNBS-MRVPVSSYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
OpenEye OEToolkits 1.7.6	CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
CACTVS 3.385	C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 1.7.6	C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F

Name:

1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL1513993

ZINC:

ZINC000013829341

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).