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Q9M : Summary
Code ![](/pdbe/static/images/help.png)
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Q9M
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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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2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
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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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C23 H21 N7 O3 S2
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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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507.588 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 |
C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5 |
SMILES
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CACTVS |
3.385 |
O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Cc1ccccc1)Nc2sc(OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GBCGCMNKHTXFKN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (35 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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2019-10-08
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-09
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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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