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O9E : Summary
Code
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O9E
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One-letter code
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X
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Molecule name
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~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
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Systematic names
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Formula
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C30 H38 N8 O2 S2
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Formal charge
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0
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Molecular weight
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606.805 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC |
Canonical SMILES
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CACTVS |
3.385 |
CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC |
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IUPAC InChI | InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3 |
IUPAC InChI key | GGDTYYUIMGUGDO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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80 (42 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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2020-02-24
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Last modified at
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2020-05-15
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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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