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N0O : Summary
Code ![](/pdbe/static/images/help.png)
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N0O
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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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(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-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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C17 H13 Cl N4 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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340.764 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 |
Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1 |
SMILES
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CACTVS |
3.385 |
Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MRZHVMLGHCTVMT-CQSZACIVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (24 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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2023-08-16
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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