Chemical Components in the PDB

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KAI : Summary

Code

KAI

One-letter code

X

Molecule name

3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE

Synonyms

KAINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline
OpenEye OEToolkits 1.5.0 (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid

Formula

C10 H15 N O4

Formal charge

0

Molecular weight

213.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1NCC(\C(=C)C)C1CC(=O)O
SMILES CACTVS 3.341 CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=C)C1CNC(C1CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

IUPAC InChI key

VLSMHEGGTFMBBZ-OOZYFLPDSA-N
KAI

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned