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TK7 : Summary
Code
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TK7
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One-letter code
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X
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Molecule name
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diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
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Systematic names
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Formula
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C34 H52 N3 O11 P S
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Formal charge
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0
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Molecular weight
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741.829 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(C(Cc1ccc(cc1)OCP(OCC)(OCC)=O)NC(=O)OC2COC3C2CCO3)(CN(CC(CC)CC)S(c4ccc(cc4)N)(=O)=O)O |
SMILES
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CACTVS |
3.385 |
CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(CC)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Canonical SMILES
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CACTVS |
3.385 |
CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(CC)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
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IUPAC InChI | InChI=1S/C34H52N3O11PS/c1-5-24(6-2)20-37(50(41,42)28-15-11-26(35)12-16-28)21-31(38)30(36-34(39)48-32-22-44-33-29(32)17-18-43-33)19-25-9-13-27(14-10-25)45-23-49(40,46-7-3)47-8-4/h9-16,24,29-33,38H,5-8,17-23,35H2,1-4H3,(H,36,39)/t29-,30-,31+,32-,33+/m0/s1 |
IUPAC InChI key | BEYLPLHLWVCWJA-NKVOBILMSA-N |
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wwPDB Information |
Atom count
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102 (50 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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2020-03-23
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Last modified at
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2021-03-12
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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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