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F8Z : Summary
Code
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F8Z
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One-letter code
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X
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Molecule name
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1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
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Systematic names
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Formula
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C32 H38 N4 O7
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Formal charge
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0
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Molecular weight
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590.667 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(NC(=O)Nc2ccc3O[CH](CN(C)Cc4ccc5OCOc5c4)[CH](C)CN([CH](C)CO)C(=O)c3c2)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1CN(C(=O)c2cc(ccc2OC1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)C(C)CO |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H]1CN(C(=O)c2cc(ccc2O[C@H]1CN(C)Cc3ccc4c(c3)OCO4)NC(=O)Nc5ccc(cc5)OC)[C@@H](C)CO |
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IUPAC InChI | InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1 |
IUPAC InChI key | NGRSXEMLDRQNMH-LPBFERMMSA-N |
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wwPDB Information |
Atom count
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81 (43 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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2018-06-10
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Last modified at
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2019-05-10
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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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