Chemical Components in the PDB

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7JK : Summary

Code

7JK

One-letter code

X

Molecule name

6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one

Synonyms

8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one

Formula

C19 H20 N4 O3 S

Formal charge

0

Molecular weight

384.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1c2cc3c(c(c2)O)N=CNC3=O)C(=O)N4CCN(CC4)C

IUPAC InChI

InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)

IUPAC InChI key

DNJWFDOPNCCIRY-UHFFFAOYSA-N
7JK

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned