KAI

3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE

Created:	1999-09-22
Last modified:	2020-06-05

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46 entries where KAI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	3
Bond Count	30
Aromatic Bond Count	0

2D diagram of KAI

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Chemical Component Summary
Name	3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE
Synonyms	KAINATE
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid
Formula	C₁₀ H₁₅ N O₄
Molecular Weight	213.23
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VLSMHEGGTFMBBZ-OOZYFLPDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL275040
PubChem	44338126, 10255
ChEMBL	CHEMBL275040
ChEBI	CHEBI:31746

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.