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1JK : Summary
Code
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1JK
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One-letter code
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X
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Molecule name
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(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
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Systematic names
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Formula
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C13 H13 N O3
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Formal charge
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0
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Molecular weight
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231.247 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(C)Cc2onc(c1ccccc1)c2 |
SMILES
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CACTVS |
3.385 |
C[CH](Cc1onc(c1)c2ccccc2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(Cc1cc(no1)c2ccccc2)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[C@@H](Cc1cc(no1)c2ccccc2)C(=O)O |
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IUPAC InChI | InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m0/s1 |
IUPAC InChI key | HPQASJUROLCNSA-VIFPVBQESA-N |
Is part of |
3EF
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wwPDB Information |
Atom count
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30 (17 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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2013-10-08
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Last modified at
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2014-09-05
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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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