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B1R : Summary
Code
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B1R
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One-letter code
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X
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Molecule name
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[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
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Systematic names
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Formula
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C20 H16 N2 O2 Ru S
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Formal charge
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0
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Molecular weight
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449.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC2C(SCC2N1)CCCCC(=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=C4C9C8=C57 |
SMILES
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CACTVS |
3.370 |
[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2 |
Canonical SMILES
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CACTVS |
3.370 |
[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2 |
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IUPAC InChI | InChI=1S/C15H15N2O2S.C5H.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h11,13-14H,3-4,7-9H2,(H2,16,17,19);1H;/t11-,13-,14-;;/m0../s1 |
IUPAC InChI key | AKXPPZSWSDFJHM-SLGHVJFOSA-N |
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wwPDB Information |
Atom count
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42 (26 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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2012-12-06
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Last modified at
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2021-03-01
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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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