Chemical Components in the PDB

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XBG : Summary

Code

XBG

One-letter code

X

Molecule name

(2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
OpenEye OEToolkits 1.6.1 (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[d]pyrrole-2-carboxylic acid

Formula

C8 H13 N O2

Formal charge

0

Molecular weight

155.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1NC2CCCC2C1
SMILES CACTVS 3.352 OC(=O)[CH]1C[CH]2CCC[CH]2N1
SMILES OpenEye OEToolkits 1.6.1 C1CC2CC(NC2C1)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1
Canonical SMILES OpenEye OEToolkits 1.6.1 C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)O

IUPAC InChI

InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1

IUPAC InChI key

OQHKEWIEKYQINX-ACZMJKKPSA-N

Is part of

X92
XBG

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-27

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned