BioLiP

PDB

BioLiP

PDB CCD ID:

XPY

Number of entries in BioLiP:

Chemical formula:

C18 H21 F3 N8 O

InChI:

InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1

InChIKey:

LAXFSYWLDNVHAQ-NWDGAFQWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)N[C@@H]4CCCC[C@@H]4N
CACTVS 3.385	Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
OpenEye OEToolkits 1.9.2	Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)NC4CCCCC4N
ACDLabs 12.01	FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C
CACTVS 3.385	Cn1cc(NC(=O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C(F)(F)F

Name:

5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL3590478

ZINC:

ZINC000263620686

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).