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59B : Summary
Code ![](/pdbe/static/images/help.png)
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59B
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H17 N7 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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375.384 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5 |
SMILES
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CACTVS |
3.385 |
O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HWBRIQBWLONMBS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-08-26
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Last modified at ![](/pdbe/static/images/help.png)
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2016-09-02
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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