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HBW : Summary
Code
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HBW
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One-letter code
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X
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Molecule name
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(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C26 H22 Cl2 F3 N5 O4 S
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Formal charge
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0
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Molecular weight
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628.45 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl |
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IUPAC InChI | InChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1 |
IUPAC InChI key | YPZVBDHGFDAMKP-SFHVURJKSA-N |
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wwPDB Information |
Atom count
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63 (41 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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2018-12-03
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Last modified at
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2019-05-24
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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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