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YTT : Summary
Code ![](/pdbe/static/images/help.png)
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YTT
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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,6S)-3,6-bis(4-hydroxybenzyl)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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C18 H18 N2 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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326.347 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 |
10.04 |
O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3 |
SMILES
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CACTVS |
3.341 |
Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NGPCLOGFGKJCBP-HOTGVXAUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (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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2009-03-12
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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