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478 : Summary
Code 
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478
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One-letter code 
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X
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Molecule name 
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{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
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Synonyms 
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Amprenavir
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Systematic names 
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Formula 
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C25 H35 N3 O6 S
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Formal charge 
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0
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Molecular weight 
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505.627 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3 |
SMILES
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CACTVS |
3.370 |
CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
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IUPAC InChI  | InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1 |
IUPAC InChI key  | YMARZQAQMVYCKC-OEMFJLHTSA-N |
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wwPDB Information |
Atom count 
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70 (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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1999-07-08
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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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