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7OS : Summary
Code
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7OS
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One-letter code
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X
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Molecule name
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(2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid
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Systematic names
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Formula
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C30 H35 F4 N O4
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Formal charge
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0
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Molecular weight
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549.597 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O(c5c(C(C)N4CCC(C3Oc2cc(C(C(C)C(O)=O)C1CC1)ccc2CC3)CC4)cc(cc5)F)C(F)(F)F |
SMILES
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CACTVS |
3.385 |
C[CH]([CH](C1CC1)c2ccc3CC[CH](Oc3c2)C4CCN(CC4)[CH](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)C3CCc4ccc(cc4O3)C(C5CC5)C(C)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]([C@@H](C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C@@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O |
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IUPAC InChI | InChI=1S/C30H35F4NO4/c1-17(29(36)37)28(21-4-5-21)22-6-3-19-7-9-25(38-27(19)15-22)20-11-13-35(14-12-20)18(2)24-16-23(31)8-10-26(24)39-30(32,33)34/h3,6,8,10,15-18,20-21,25,28H,4-5,7,9,11-14H2,1-2H3,(H,36,37)/t17-,18-,25+,28-/m0/s1 |
IUPAC InChI key | ADYYYLTWZYYGNX-LJYIQKJHSA-N |
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wwPDB Information |
Atom count
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74 (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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2016-11-28
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Last modified at
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2017-06-02
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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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