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757 : Summary
Code 
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757
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One-letter code
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X
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Molecule name
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5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
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Systematic names
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Formula
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C42 H45 F2 N5 O12 S
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Formal charge
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0
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Molecular weight
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881.895 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
10.04 |
O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C |
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SMILES
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CACTVS |
3.341 |
CC(C)[CH](NC(=O)C[CH](O)[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C(C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O |
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Canonical SMILES
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CACTVS |
3.341 |
CC(C)[C@H](NC(=O)C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)Nc4cc(cc(c4)C(O)=O)C(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)[C@@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)C[C@H]([C@H](COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N[C@H](C)c4ccccc4)O |
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IUPAC InChI | InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35-,37+/m1/s1 |
IUPAC InChI key | XYKCBRCSBVZGIL-WRXYKUNKSA-N |
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wwPDB Information |
Atom count
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107 (62 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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2008-07-03
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Last modified at
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2011-06-04
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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 
