Chemical Components in the PDB

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Y4Y : Summary

Code

Y4Y

One-letter code

X

Molecule name

6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
OpenEye OEToolkits 2.0.7 6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

Formula

C9 H8 N4 O4

Formal charge

0

Molecular weight

236.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)c1cc2NC(=O)C(=O)Nc2cc1CN
SMILES CACTVS 3.385 NCc1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN
Canonical SMILES CACTVS 3.385 NCc1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN

IUPAC InChI

InChI=1S/C9H8N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,3,10H2,(H,11,14)(H,12,15)

IUPAC InChI key

DWQWOEGFPYFGFJ-UHFFFAOYSA-N
Y4Y

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned