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DK2 : Summary
Code
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DK2
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One-letter code
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X
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Molecule name
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2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
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Systematic names
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Formula
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C18 H13 N O7
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Formal charge
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0
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Molecular weight
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355.298 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc3ccc(O)cc3 |
SMILES
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CACTVS |
3.341 |
OC(=O)[CH](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC(C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[C@H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O |
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IUPAC InChI | InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1 |
IUPAC InChI key | QISJEFYTLZTWIQ-CQSZACIVSA-N |
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wwPDB Information |
Atom count
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39 (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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2007-05-10
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Last modified at
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2011-06-04
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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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