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2L9 : Summary

Code

2L9

One-letter code

X

Molecule name

(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
OpenEye OEToolkits 1.7.6 (3aR,5aS,8S,10aS)-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydro-1H-dipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid

Formula

C12 H14 N2 O3

Formal charge

0

Molecular weight

234.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
SMILES CACTVS 3.385 OC(=O)[CH]1C=C[CH]2C=C[CH]3CCN[CH]3C(=O)N12
SMILES OpenEye OEToolkits 1.7.6 C1CNC2C1C=CC3C=CC(N3C2=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1C=C[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CN[C@H]2[C@H]1C=C[C@H]3C=C[C@H](N3C2=O)C(=O)O

IUPAC InChI

InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1

IUPAC InChI key

RHEQTEWEWCAEQP-XKNYDFJKSA-N

Is part of

3VH
2L9

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-25

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned