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7T7 : Summary
Code ![](/pdbe/static/images/help.png)
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7T7
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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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N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
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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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C21 H23 N3 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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365.426 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 |
N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4 |
SMILES
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CACTVS |
3.385 |
O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4ccccc4C3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NCC4CCOC4 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NC[C@@H]4CCOC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BLZJCPAXCWJANZ-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (27 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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2016-12-05
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-23
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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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