Chemical Components in the PDB

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GWC : Summary

Code

GWC

One-letter code

X

Molecule name

2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-5-fluoranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-quinazolin-4-amine

Formula

C16 H13 Cl F N3 O

Formal charge

0

Molecular weight

317.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl

IUPAC InChI

InChI=1S/C16H13ClFN3O/c1-21(10-6-8-11(22-2)9-7-10)15-14-12(18)4-3-5-13(14)19-16(17)20-15/h3-9H,1-2H3

IUPAC InChI key

RBKSQTIPGBFFEK-UHFFFAOYSA-N
GWC

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-18

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned