Chemical Components in the PDB

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WPB : Summary

Code

WPB

One-letter code

X

Molecule name

(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

Systematic names

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

Formula

C22 H20 F N5 O2

Formal charge

0

Molecular weight

405.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4)F)O
Canonical SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)[C@@H](c4cccc(c4)F)O

IUPAC InChI

InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1

IUPAC InChI key

HLLGQFADOTVZQN-LJQANCHMSA-N
WPB

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-10

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned