Chemical Components in the PDB

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40F : Summary

Code

40F

One-letter code

X

Molecule name

(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
OpenEye OEToolkits 1.9.2 (1S,2S,5R,6S)-2-azanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Formula

C8 H11 N O4

Formal charge

0

Molecular weight

185.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C2CCC(C(=O)O)(N)C12
SMILES CACTVS 3.385 N[C]1(CC[CH]2[CH]([CH]12)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C1CC(C2C1C2C(=O)O)(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1

IUPAC InChI key

VTAARTQTOOYTES-RGDLXGNYSA-N
40F

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-25

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned