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8CQ : Summary
Code
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8CQ
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One-letter code
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X
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Molecule name
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2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid
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Systematic names
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Formula
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C26 H17 N O8
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Formal charge
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0
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Molecular weight
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471.415 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1cc(ccc1O)N2[CH](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1cc(ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O |
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IUPAC InChI | InChI=1S/C26H17NO8/c28-19-9-7-16(11-18(19)25(32)33)27-21(14-6-8-17-15(10-14)12-35-26(17)34)20(23(30)24(27)31)22(29)13-4-2-1-3-5-13/h1-11,21,28,30H,12H2,(H,32,33)/t21-/m1/s1 |
IUPAC InChI key | KRAIUTVUTRGUAY-OAQYLSRUSA-N |
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wwPDB Information |
Atom count
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52 (35 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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2021-10-08
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Last modified at
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2022-12-16
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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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