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DL1 : Summary
Code
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DL1
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One-letter code
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X
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Molecule name
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N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
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Systematic names
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Formula
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C20 H21 N5 O3
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Formal charge
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0
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Molecular weight
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379.412 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4 |
SMILES
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CACTVS |
3.385 |
COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4 |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH]ncc3)N4CCOCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4CCOCC4 |
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IUPAC InChI | InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26) |
IUPAC InChI key | RAFFLDOJXQAJPF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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49 (28 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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2017-10-30
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Last modified at
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2017-12-01
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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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