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2U1 : Summary
Code 
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2U1
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One-letter code
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X
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Molecule name
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6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
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Systematic names
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Formula
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C33 H36 Cl2 N2 O6 S
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Formal charge
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0
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Molecular weight
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659.62 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C |
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SMILES
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CACTVS |
3.385 |
CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](O[C](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5 |
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SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(C(=O)N(C(C(O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)C(CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O |
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Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](O[C@@](C)(Cc3ccc(cn3)C(O)=O)C2=O)c4cccc(Cl)c4)c5ccc(Cl)cc5 |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@]1(C(=O)N([C@@H]([C@H](O1)c2cccc(c2)Cl)c3ccc(cc3)Cl)[C@H](CS(=O)(=O)C(C)(C)C)C4CC4)Cc5ccc(cn5)C(=O)O |
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IUPAC InChI | InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1 |
IUPAC InChI key | OTQRFDJHHZHHNT-LNHQPZRBSA-N |
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wwPDB Information |
Atom count
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80 (44 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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2014-02-04
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Last modified at
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2014-03-28
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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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Protein Data Bank 
