Chemical Components in the PDB

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AWT : Summary

Code

AWT

One-letter code

X

Molecule name

6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

Formula

C22 H23 N5 O2

Formal charge

0

Molecular weight

389.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)c4c[nH]nc4)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC

IUPAC InChI

InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1

IUPAC InChI key

OYHDNGCDWWAYLR-CYBMUJFWSA-N
AWT

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-29

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned