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IYU : Summary
Code
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IYU
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One-letter code
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X
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Molecule name
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[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
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Systematic names
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Formula
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C34 H43 N4 O8 S
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Formal charge
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1
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Molecular weight
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667.792 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C |
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IUPAC InChI | InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1 |
IUPAC InChI key | DSUCSFUEKBFNJW-UHFFFAOYSA-O |
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wwPDB Information |
Atom count
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90 (47 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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2022-04-20
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Last modified at
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2023-04-14
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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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