Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

XPY : Summary

Code

XPY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2 5-[[(1R,2S)-2-azanylcyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C18 H21 F3 N8 O

Formal charge

0

Molecular weight

422.408 Da

SMILES

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

IUPAC 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

IUPAC InChI key

LAXFSYWLDNVHAQ-NWDGAFQWSA-N
XPY

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-17

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned