BioLiP

PDB

BioLiP

PDB CCD ID:

XLQ

Number of entries in BioLiP:

Chemical formula:

C15 H16 F6 N4 O

InChI:

InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24)

InChIKey:

MHHCFMCEGSPNMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O
OpenEye OEToolkits 2.0.7	C1C[C@H](C[C@H](C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O
CACTVS 3.385	Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F
CACTVS 3.385	Nc1nc2CN(C[C@@H]3CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F

Name:

2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

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).