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1XU : Summary
Code
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1XU
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One-letter code
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X
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Molecule name
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5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
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Systematic names
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Formula
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C28 H18 Cl3 N3 O3 S
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Formal charge
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0
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Molecular weight
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582.885 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl |
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IUPAC InChI | InChI=1S/C28H18Cl3N3O3S/c29-21-8-6-19(14-23(21)31)34-24(11-12-33-34)17-3-1-16(2-4-17)15-32-27(38)20-7-5-18(13-22(20)30)25-9-10-26(37-25)28(35)36/h1-14H,15H2,(H,32,38)(H,35,36) |
IUPAC InChI key | XXQKNGSPGDXDMG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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56 (38 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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2013-07-30
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Last modified at
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2013-12-06
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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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