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C7J : Summary
Code
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C7J
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One-letter code
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X
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Molecule name
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(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
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Systematic names
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Formula
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C27 H36 Cl N3 O7 S
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Formal charge
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0
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Molecular weight
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582.109 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(Cl)COC3OC2)Cc4ccccc4 |
SMILES
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CACTVS |
3.385 |
CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23)[S](=O)(=O)c4ccc(N)cc4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N |
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IUPAC InChI | InChI=1S/C27H36ClN3O7S/c1-17(2)13-31(39(34,35)20-10-8-19(29)9-11-20)14-23(32)22(12-18-6-4-3-5-7-18)30-27(33)38-24-16-37-26-25(24)21(28)15-36-26/h3-11,17,21-26,32H,12-16,29H2,1-2H3,(H,30,33)/t21-,22-,23+,24-,25-,26+/m0/s1 |
IUPAC InChI key | YTAPHFBKGOHMDQ-STZAGRCGSA-N |
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wwPDB Information |
Atom count
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75 (39 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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2015-02-05
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Last modified at
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2015-02-13
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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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