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XT9 : Summary
Code
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XT9
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One-letter code
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X
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Molecule name
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6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
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Systematic names
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Formula
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C19 H26 N2 O3
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Formal charge
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0
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Molecular weight
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330.421 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC |
SMILES
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CACTVS |
3.385 |
CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CC[CH]4N)c35 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@]3([C@@H]1C5)O)N)O |
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IUPAC InChI | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 |
IUPAC InChI key | SZCSIOFISXRVGM-UBDCPRGSSA-N |
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wwPDB Information |
Atom count
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50 (24 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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2022-12-07
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Last modified at
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2023-12-01
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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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