Chemical Components in the PDB

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9GY : Summary

Code

9GY

One-letter code

X

Molecule name

3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
OpenEye OEToolkits 2.0.6 3-[(2~{S})-1-ethanoyl-4-(furan-2-ylcarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-~{N}-methyl-benzamide

Formula

C24 H23 N3 O4

Formal charge

0

Molecular weight

417.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
SMILES CACTVS 3.385 CNC(=O)c1cccc(c1)c2ccc3N([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4
Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4

IUPAC InChI

InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1

IUPAC InChI key

BNLUHUAAWOCZIZ-HNNXBMFYSA-N
9GY

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-10

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned