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Q2L : Summary
Code ![](/pdbe/static/images/help.png)
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Q2L
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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-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole
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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 H20 N2 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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372.417 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 |
COc1ccccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1C(C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1[C@H](C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H20N2O3/c1-28-21-14-8-6-11-17(21)19(15-25(26)27)22-18-12-5-7-13-20(18)24-23(22)16-9-3-2-4-10-16/h2-14,19,24H,15H2,1H3/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RHDQEIKBUOYTCY-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (28 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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2023-03-13
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-31
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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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