Chemical Components in the PDB

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7A7 : Summary

Code

7A7

One-letter code

X

Molecule name

methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

Formula

C18 H14 F N5 O2 S

Formal charge

0

Molecular weight

383.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
SMILES OpenEye OEToolkits 2.0.5 COc1ccc(c(c1)F)Nc2c3c(ccc4c3sc(n4)C(=N)OC)ncn2
Canonical SMILES CACTVS 3.385 COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
Canonical SMILES OpenEye OEToolkits 2.0.5 [H]/N=C(\c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4F)OC)/OC

IUPAC InChI

InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)/b20-16+

IUPAC InChI key

RYBNARZBIXTFJS-CAPFRKAQSA-N
7A7

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-21

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned