Chemical Components in the PDB

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0NK : Summary

Code

0NK

One-letter code

X

Molecule name

6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 6,7,8-trimethoxy-N-pentan-3-yl-quinazolin-4-amine

Formula

C16 H23 N3 O3

Formal charge

0

Molecular weight

305.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
SMILES CACTVS 3.370 CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC
Canonical SMILES CACTVS 3.370 CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC

IUPAC InChI

InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)

IUPAC InChI key

TVJPHOZGPOLRKC-UHFFFAOYSA-N
0NK

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2014-07-11

Status

Released

Obsoleted

Not Assigned