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0AN : Summary
Code
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0AN
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One-letter code
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X
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Molecule name
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(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
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Systematic names
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Formula
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C28 H26 Cl3 N3 O3 S
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Formal charge
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0
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Molecular weight
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590.948 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5ccccn5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5ccccn5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl |
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IUPAC InChI | InChI=1S/C28H26Cl3N3O3S/c29-21-14-22(30)16-24(15-21)38(36,37)34-26-9-5-10-27(34)28(35)33(18-23-7-3-4-13-32-23)17-20(26)12-11-19-6-1-2-8-25(19)31/h1-4,6-8,11-16,20,26-27H,5,9-10,17-18H2/b12-11+/t20-,26+,27-/m0/s1 |
IUPAC InChI key | LZVLUVFCVSNKDX-MGLWIZITSA-N |
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wwPDB Information |
Atom count
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64 (38 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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2023-07-10
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Last modified at
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2023-08-04
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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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