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OEK : Summary
Code ![](/pdbe/static/images/help.png)
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OEK
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C38 H49 Cl N3 O5
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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663.266 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(c2cc(ccc2C(=C3C1=CC(=[N+](C)C)C=C3)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl)N(C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(c2cc(ccc2C(=C3C1=CC(=[N+](C)C)C=C3)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl)N(C)C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BFWDBISDEDTHTG-UHFFFAOYSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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96 (47 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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