Chemical Components in the PDB

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PD5 : Summary

Code

PD5

One-letter code

X

Molecule name

1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.0 1-[4-(4-amino-1-propan-2-yl-pyrazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Formula

C22 H20 F3 N7 O

Formal charge

0

Molecular weight

455.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4
SMILES CACTVS 3.341 CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILES OpenEye OEToolkits 1.5.0 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
Canonical SMILES CACTVS 3.341 CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N

IUPAC InChI

InChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)

IUPAC InChI key

LEERPLGXOHLQPF-UHFFFAOYSA-N
PD5

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned