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C8H : Summary
Code ![](/pdbe/static/images/help.png)
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C8H
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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~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
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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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C22 H22 N4 O4
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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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406.434 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 |
CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1C(C(=O)N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN1[C@H](C(=O)N([C@H](C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GJJXGBLNXDIHIQ-OALUTQOASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (30 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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2017-11-18
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Last modified at ![](/pdbe/static/images/help.png)
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2018-12-07
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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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