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KAI : Summary
Code
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KAI
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One-letter code
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X
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Molecule name
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3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE
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Systematic names
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Formula
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C10 H15 N O4
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Formal charge
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0
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Molecular weight
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213.23 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C1NCC(\C(=C)C)C1CC(=O)O |
SMILES
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CACTVS |
3.341 |
CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=C)C1CNC(C1CC(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O |
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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 |
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wwPDB Information |
Atom count
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30 (15 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-09-22
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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