Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WCJ : Summary

Code

WCJ

One-letter code

X

Molecule name

N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-[4-azanyl-5-[3-fluoranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methyl-propanamide

Formula

C28 H26 F N7 O2

Formal charge

0

Molecular weight

511.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
SMILES CACTVS 3.385 CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
Canonical SMILES CACTVS 3.385 CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N

IUPAC InChI

InChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)

IUPAC InChI key

YMFWNWAYNXOSLG-UHFFFAOYSA-N
WCJ

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-11

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned