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J7B : Summary
Code
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J7B
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One-letter code
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X
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Molecule name
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2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
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Systematic names
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Formula
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C22 H20 N2 O3
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Formal charge
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0
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Molecular weight
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360.406 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN |
Canonical SMILES
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CACTVS |
3.385 |
NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN |
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IUPAC InChI | InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26) |
IUPAC InChI key | VEQODTWEXCBUAZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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47 (27 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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2019-02-08
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Last modified at
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2019-04-19
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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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