Chemical Components in the PDB

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O7K : Summary

Code

O7K

One-letter code

X

Molecule name

pyrazinoquinolinone

Systematic names

Not Assigned

Formula

C25 H23 Cl F2 N4 O3

Formal charge

0

Molecular weight

500.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CC2C(=O)N(c3cnc4c(c3N2CC1C)cc(c(c4F)c5c(cccc5F)O)Cl)C
Canonical SMILES CACTVS 3.385 CCC(=O)N1C[C@H]2N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1C[C@@H]2C(=O)N(c3cnc4c(c3N2C[C@H]1C)cc(c(c4F)c5c(cccc5F)O)Cl)C

IUPAC InChI

InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1

IUPAC InChI key

PJYYTOVRCBFDTN-SJKOYZFVSA-N
O7K

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-18

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned