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DJQ : Summary
Code ![](/pdbe/static/images/help.png)
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DJQ
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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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3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
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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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C27 H27 N7 O3
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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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497.548 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SCNJPRUXBGWNTB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (37 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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2018-01-19
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Last modified at ![](/pdbe/static/images/help.png)
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2018-11-23
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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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