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YR8 : Summary
Code
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YR8
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One-letter code
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X
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Molecule name
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3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
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Systematic names
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Formula
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C25 H29 F N2 O5 S
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Formal charge
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0
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Molecular weight
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488.572 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4 |
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IUPAC InChI | InChI=1S/C25H29FN2O5S/c1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30)/t15-/m0/s1 |
IUPAC InChI key | SWCGWGMQDNKNCV-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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63 (34 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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2023-06-20
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Last modified at
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2024-07-05
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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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