Chemical Components in the PDB

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SDW : Summary

Code

SDW

One-letter code

X

Molecule name

2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine

Formula

C17 H14 I N3

Formal charge

0

Molecular weight

387.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I
Canonical SMILES CACTVS 3.385 Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I

IUPAC InChI

InChI=1S/C17H14IN3/c18-12-7-9-13(10-8-12)19-17-14-3-1-2-4-15(14)20-16(21-17)11-5-6-11/h1-4,7-11H,5-6H2,(H,19,20,21)

IUPAC InChI key

JENOGSHDNMPWIS-UHFFFAOYSA-N
SDW

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-13

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned