Chemical Components in the PDB

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WWP : Summary

Code

WWP

One-letter code

X

Molecule name

3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
OpenEye OEToolkits 2.0.7 3-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

Formula

C13 H10 F3 N5

Formal charge

0

Molecular weight

293.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)N
SMILES CACTVS 3.385 Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)N
Canonical SMILES CACTVS 3.385 Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)N

IUPAC InChI

InChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-7-20-11(17)10-12(21)19-6-18-10/h1-4,6-7H,5,17H2

IUPAC InChI key

XBJYKUQVYDSDTN-UHFFFAOYSA-N
WWP

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned