Chemical Components in the PDB

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U1U : Summary

Code

U1U

One-letter code

X

Molecule name

~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C21 H19 Cl N4 O

Formal charge

0

Molecular weight

378.855 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC

IUPAC InChI

InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)

IUPAC InChI key

DZIHITUUUPJMOQ-UHFFFAOYSA-N
U1U

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-19

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned