| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:57:03 UTC |
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| Updated at | 2022-04-28 06:57:03 UTC |
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| NP-MRD ID | NP0062270 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Kikumycin B |
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| Description | (2S)-N-(5-{[(1E)-2-carbamimidoyleth-1-en-1-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-5-iminopyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Kikumycin B is found in Streptomyces phaeochromogenes R-719. Based on a literature review very few articles have been published on (2S)-N-(5-{[(1E)-2-carbamimidoyleth-1-en-1-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-5-iminopyrrolidine-2-carboximidic acid. |
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| Structure | CN1C=C(NC(=O)[C@@H]2CCC(N)=N2)C=C1C(=O)N\C=C\C(N)=N InChI=1S/C14H19N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h4-7,9H,2-3H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/b5-4+/t9-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S)-N-(5-{[(1E)-2-carbamimidoyleth-1-en-1-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-5-iminopyrrolidine-2-carboximidate | Generator |
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| Chemical Formula | C14H19N7O2 |
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| Average Mass | 317.3530 Da |
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| Monoisotopic Mass | 317.16002 Da |
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| IUPAC Name | 4-[(2S)-5-amino-3,4-dihydro-2H-pyrrole-2-amido]-N-[(1E)-2-carbamimidoyleth-1-en-1-yl]-1-methyl-1H-pyrrole-2-carboxamide |
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| Traditional Name | 4-[(2S)-5-amino-3,4-dihydro-2H-pyrrole-2-amido]-N-[(1E)-2-carbamimidoyleth-1-en-1-yl]-1-methylpyrrole-2-carboxamide |
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| CAS Registry Number | Not Available |
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| SMILES | CN1C=C(NC(=O)[C@@H]2CCC(N)=N2)C=C1C(=O)N\C=C\C(N)=N |
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| InChI Identifier | InChI=1S/C14H19N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h4-7,9H,2-3H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/b5-4+/t9-/m0/s1 |
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| InChI Key | LMRPWVAZPPSUES-MOVJSRMASA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Streptomyces phaeochromogenes R-719 | Bacteria | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Carboxylic acid derivatives |
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| Direct Parent | 2-heteroaryl carboxamides |
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| Alternative Parents | |
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| Substituents | - 2-heteroaryl carboxamide
- Pyrrole-2-carboxylic acid or derivatives
- Pyrrole-2-carboxamide
- Imidolactam
- Substituted pyrrole
- N-methylpyrrole
- Heteroaromatic compound
- Pyrrolidine
- Pyrrole
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Carboximidic acid derivative
- Carboximidic acid
- Carboxylic acid amidine
- Amidine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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