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051 : Summary
Code
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051
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One-letter code
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X
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Molecule name
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(1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID
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Systematic names
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Formula
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C26 H23 F N2 O7 S
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Formal charge
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0
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Molecular weight
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526.533 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4 |
SMILES
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CACTVS |
3.352 |
OC(=O)[CH]1CC[CH](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[CH](C1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC4CCC(CC4C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.352 |
OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H]4CC[C@H](C[C@H]4C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1 |
IUPAC InChI key | NYXJFBFDAFPUOG-XANCMCCPSA-N |
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wwPDB Information |
Atom count
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60 (37 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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2010-08-26
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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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