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OAJ : Summary
Code
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OAJ
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One-letter code
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X
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Molecule name
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(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
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Systematic names
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Formula
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C21 H20 N2 O5
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Formal charge
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0
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Molecular weight
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380.394 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O |
SMILES
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CACTVS |
3.385 |
Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O |
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IUPAC InChI | InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1 |
IUPAC InChI key | AJUGJYIFDAVOIF-LJQANCHMSA-N |
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wwPDB Information |
Atom count
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48 (28 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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2019-06-19
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Last modified at
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2020-05-01
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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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