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0SJ : Summary
Code
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0SJ
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One-letter code
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X
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Molecule name
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(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
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Systematic names
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Formula
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C18 H17 Cl N2 O2
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Formal charge
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0
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Molecular weight
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328.793 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4 |
SMILES
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CACTVS |
3.370 |
Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)Cl |
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IUPAC InChI | InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1 |
IUPAC InChI key | AXGNYHMYSWJJSC-GXTWGEPZSA-N |
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wwPDB Information |
Atom count
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40 (23 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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2012-05-23
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Last modified at
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2012-11-30
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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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