Chemical Components in the PDB

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WQ2 : Summary

Code

WQ2

One-letter code

X

Molecule name

(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-[4-(4-azanyl-2,7-dimethyl-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methyl-phenyl]-2-oxidanyl-2-[3-(trifluoromethyl)phenyl]ethanamide

Formula

C24 H22 F3 N5 O2

Formal charge

0

Molecular weight

469.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C(F)(F)F)O
Canonical SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)C(F)(F)F)O

IUPAC InChI

InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1

IUPAC InChI key

GSRBTRZCHOMAAI-HXUWFJFHSA-N
WQ2

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-11

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned