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D4J : Summary
Code
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D4J
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One-letter code
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X
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Molecule name
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(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
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Systematic names
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Formula
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C26 H18 Cl F N2 O3 S2
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Formal charge
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0
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Molecular weight
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525.014 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5 |
SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl |
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IUPAC InChI | InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1 |
IUPAC InChI key | XFNQOQKMMIFYDK-SANMLTNESA-N |
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wwPDB Information |
Atom count
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53 (35 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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2017-10-17
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Last modified at
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2018-10-19
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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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