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NPS : Summary
Code
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NPS
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One-letter code
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X
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Molecule name
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(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
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Systematic names
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Formula
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C14 H14 O3
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Formal charge
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0
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Molecular weight
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230.259 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)C(c1ccc2c(c1)ccc(OC)c2)C |
SMILES
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CACTVS |
3.341 |
COc1ccc2cc(ccc2c1)[CH](C)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(c1ccc2cc(ccc2c1)OC)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O |
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IUPAC InChI | InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 |
IUPAC InChI key | CMWTZPSULFXXJA-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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31 (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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HETAD
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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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2007-10-04
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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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