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8VL : Summary
Code
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8VL
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One-letter code
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X
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Molecule name
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4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
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Systematic names
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Formula
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C24 H21 Br N2 O3
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Formal charge
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0
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Molecular weight
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465.339 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N |
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IUPAC InChI | InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 |
IUPAC InChI key | MCJIJRUBPRBSIT-OAHLLOKOSA-N |
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wwPDB Information |
Atom count
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51 (30 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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2017-10-04
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Last modified at
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2018-11-30
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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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