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Q47 : Summary
Code
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Q47
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One-letter code
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X
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Molecule name
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3-bromo dicyclotyrosine
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Systematic names
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Formula
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C18 H17 Br N2 O4
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Formal charge
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0
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Molecular weight
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405.243 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Br)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Br)O)O |
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IUPAC InChI | InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 |
IUPAC InChI key | UHZMUUVMCUUKRQ-GJZGRUSLSA-N |
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wwPDB Information |
Atom count
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42 (25 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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2019-05-15
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Last modified at
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2020-04-17
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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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