Chemical Components in the PDB

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1Y4 : Summary

Code

1Y4

One-letter code

X

Molecule name

(3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S,8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid

Formula

C8 H14 N2 O2

Formal charge

0

Molecular weight

170.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2NCC1N(CCC1)C2
SMILES CACTVS 3.385 OC(=O)[CH]1CN2CCC[CH]2CN1
SMILES OpenEye OEToolkits 1.7.6 C1CC2CNC(CN2C1)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CN2CCC[C@@H]2CN1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1C[C@@H]2CN[C@@H](CN2C1)C(=O)O

IUPAC InChI

InChI=1S/C8H14N2O2/c11-8(12)7-5-10-3-1-2-6(10)4-9-7/h6-7,9H,1-5H2,(H,11,12)/t6-,7+/m1/s1

IUPAC InChI key

VDGQKDZKZYPHSX-RQJHMYQMSA-N

Is part of

1BG , 1YH
1Y4

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned