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I9K : Summary
Code
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I9K
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One-letter code
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X
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Molecule name
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(2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
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Systematic names
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Formula
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C24 H22 N2 O11 S
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Formal charge
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0
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Molecular weight
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546.503 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@@](CC(=O)O)(C(=O)O)O)O |
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IUPAC InChI | InChI=1S/C24H22N2O11S/c27-17-9-15-16(22(32)14-4-2-1-3-13(14)21(15)31)10-18(17)38(36,37)26-7-5-25(6-8-26)19(28)11-24(35,23(33)34)12-20(29)30/h1-4,9-10,27,35H,5-8,11-12H2,(H,29,30)(H,33,34)/t24-/m1/s1 |
IUPAC InChI key | BDGXYHKLUUUHLU-XMMPIXPASA-N |
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wwPDB Information |
Atom count
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60 (38 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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2022-01-24
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Last modified at
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2022-03-11
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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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