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Q3L : Summary
Code ![](/pdbe/static/images/help.png)
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Q3L
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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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(2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid
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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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C17 H31 N4 O7 S
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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435.516 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 |
C[CH](O)[CH](N)[CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)(C)C)cn2)[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C(C1C(C(C(C(O1)Sc2[nH]c(cn2)CC(C(=O)O)[N+](C)(C)C)O)O)O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C@H](O)[C@@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Sc2[nH]c(cn2)C[C@@H](C(=O)O)[N+](C)(C)C)O)O)O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MZDFOQLXMBUKGA-HNXDCMGUSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (29 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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2023-03-17
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Last modified at ![](/pdbe/static/images/help.png)
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2023-09-15
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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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