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9M6 : Summary
Code ![](/pdbe/static/images/help.png)
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9M6
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H29 N O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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447.589 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO |
Canonical SMILES
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CACTVS |
3.385 |
OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5ccccn5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)[C@H]2C[C@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SQNBJZZENOHHKX-UIOOFZCWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (32 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-06-03
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Last modified at ![](/pdbe/static/images/help.png)
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2019-02-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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