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JK1 : Summary
Code
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JK1
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One-letter code
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X
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Molecule name
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3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
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Systematic names
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Formula
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C26 H25 N5 O5
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Formal charge
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0
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Molecular weight
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487.507 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc1cc(OC)c(OC)c(OC)c1)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4 |
SMILES
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CACTVS |
3.341 |
COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4 |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4)cn3)cc(OC)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4 |
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IUPAC InChI | InChI=1S/C26H25N5O5/c1-34-22-13-19(14-23(35-2)24(22)36-3)28-25(32)17-8-7-11-21(12-17)31-16-20(15-27-31)30-26(33)29-18-9-5-4-6-10-18/h4-16H,1-3H3,(H,28,32)(H2,29,30,33) |
IUPAC InChI key | RQEFLPVRZJPIAZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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61 (36 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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2008-12-12
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Last modified at
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2020-06-17
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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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