Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SEQ : Summary

Code

SEQ

One-letter code

X

Molecule name

~{N}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine

Formula

C17 H21 N3

Formal charge

0

Molecular weight

267.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CCC(CC1)Nc2nc(nc3ccccc23)C4CC4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(nc(n2)C3CC3)NC4CCCCC4
Canonical SMILES CACTVS 3.385 C1CCC(CC1)Nc2nc(nc3ccccc23)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(nc(n2)C3CC3)NC4CCCCC4

IUPAC InChI

InChI=1S/C17H21N3/c1-2-6-13(7-3-1)18-17-14-8-4-5-9-15(14)19-16(20-17)12-10-11-12/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,18,19,20)

IUPAC InChI key

ZQMGQZOHIDOPCQ-UHFFFAOYSA-N
SEQ

wwPDB Information

Atom count

41 (20 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