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3A0 : Summary

Code

3A0

One-letter code

X

Molecule name

(2S,4S)-4-methylpiperidine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4S)-4-methylpiperidine-2-carboxylic acid
OpenEye OEToolkits 1.9.2 (2S,4S)-4-methylpiperidine-2-carboxylic acid

Formula

C7 H13 N O2

Formal charge

0

Molecular weight

143.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1NCCC(C)C1
SMILES CACTVS 3.385 C[CH]1CCN[CH](C1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC1CCNC(C1)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCN[C@@H](C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1CCN[C@@H](C1)C(=O)O

IUPAC InChI

InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1

IUPAC InChI key

UQHCHLWYGMSPJC-WDSKDSINSA-N
3A0

wwPDB Information

Atom count

23 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned