Chemical Components in the PDB

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LBK : Summary

Code

LBK

One-letter code

X

Molecule name

6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine

Formula

C18 H19 N3 O2

Formal charge

0

Molecular weight

309.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC

IUPAC InChI

InChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1

IUPAC InChI key

RJFMUYZWDLSYSX-GFCCVEGCSA-N
LBK

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned