Chemical Components in the PDB

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12N : Summary

Code

12N

One-letter code

X

Molecule name

(2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
OpenEye OEToolkits 1.7.6 (2R,3S)-3-azanyl-4-cyclobutyl-2-oxidanyl-butanoic acid

Formula

C8 H15 N O3

Formal charge

0

Molecular weight

173.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(N)CC1CCC1
SMILES CACTVS 3.370 N[CH](CC1CCC1)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CC(C1)CC(C(C(=O)O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CC1CCC1)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(C1)C[C@@H]([C@H](C(=O)O)O)N

IUPAC InChI

InChI=1S/C8H15NO3/c9-6(7(10)8(11)12)4-5-2-1-3-5/h5-7,10H,1-4,9H2,(H,11,12)/t6-,7+/m0/s1

IUPAC InChI key

GKGGRKROASKKFG-NKWVEPMBSA-N

Is part of

U5G , MCX
12N

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2012-10-01

Status

Released

Obsoleted

Not Assigned