Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8F9 : Summary

Code

8F9

One-letter code

X

Molecule name

(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one

Formula

C22 H27 N3 O

Formal charge

0

Molecular weight

349.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4
Canonical SMILES CACTVS 3.385 C[C@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccc(C)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)[C@H](C)Nc2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4

IUPAC InChI

InChI=1S/C22H27N3O/c1-14-5-7-17(8-6-14)15(2)23-18-9-12-20-21(13-18)25(19-10-11-19)16(3)22(26)24(20)4/h5-9,12-13,15-16,19,23H,10-11H2,1-4H3/t15-,16+/m0/s1

IUPAC InChI key

UJLYWYBIZBFHNH-JKSUJKDBSA-N
8F9

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-23

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned