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8UX : Summary
Code
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8UX
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One-letter code
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X
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Molecule name
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(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
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Systematic names
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Formula
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C13 H20 N4 O6
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Formal charge
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0
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Molecular weight
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328.321 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1 |
IUPAC InChI key | WLNNYKMTYVPSDL-UJNFCWOMSA-N |
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wwPDB Information |
Atom count
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43 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-09-28
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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