Chemical Components in the PDB

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XWA : Summary

Code

XWA

One-letter code

X

Molecule name

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]urea

Formula

C32 H37 N7 O3

Formal charge

0

Molecular weight

567.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical SMILES CACTVS 3.385 COc1ccc(N(C(=O)Nc2c(C)cccc2C)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)c(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1NC(=O)N(c2ccc(cc2OC)OC)c3cc(ncn3)Nc4ccc(cc4)N5CCN(CC5)C)C

IUPAC InChI

InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)

IUPAC InChI key

UYUHRKLITDJEHB-UHFFFAOYSA-N
XWA

wwPDB Information

Atom count

79 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned