Chemical Components in the PDB

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SQ : Summary

Code

SQ

One-letter code

X

Molecule name

3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S)-3-(ethylamino)-4-(methylamino)cyclobutane-1,2-dione
OpenEye OEToolkits 1.5.0 3-ethylamino-4-methylamino-cyclobutane-1,2-dione

Formula

C7 H12 N2 O2

Formal charge

0

Molecular weight

156.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=O)C(NCC)C1NC
SMILES CACTVS 3.341 CCN[CH]1[CH](NC)C(=O)C1=O
SMILES OpenEye OEToolkits 1.5.0 CCNC1C(C(=O)C1=O)NC
Canonical SMILES CACTVS 3.341 CCN[C@@H]1[C@H](NC)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC1C(C(=O)C1=O)NC

IUPAC InChI

InChI=1S/C7H12N2O2/c1-3-9-5-4(8-2)6(10)7(5)11/h4-5,8-9H,3H2,1-2H3

IUPAC InChI key

FYAIPBIOBLLUAM-UHFFFAOYSA-N
SQ

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned