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HC7 : Summary
Code
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HC7
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One-letter code
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X
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Molecule name
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(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
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Synonyms
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2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium
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Systematic names
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Formula
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C24 H35 N2 O7 P
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Formal charge
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2
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Molecular weight
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494.518 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3 |
SMILES
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CACTVS |
3.341 |
C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C |
Canonical SMILES
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CACTVS |
3.341 |
C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C |
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IUPAC InChI | InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1 |
IUPAC InChI key | MERLSFHNUMSODQ-XMMPIXPASA-P |
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wwPDB Information |
Atom count
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69 (34 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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2008-12-04
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Last modified at
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2020-06-17
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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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