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YMJ : Summary
Code
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YMJ
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One-letter code
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X
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Molecule name
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(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
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Systematic names
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Formula
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C23 H41 N3 O8 S
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Formal charge
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0
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Molecular weight
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519.652 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC(C)CC(NC(=O)OC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
CCC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCC[C@@H]1CC[C@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O |
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IUPAC InChI | InChI=1S/C23H41N3O8S/c1-4-5-15-6-8-17(9-7-15)34-23(30)26-18(12-14(2)3)21(28)25-19(22(29)35(31,32)33)13-16-10-11-24-20(16)27/h14-19,22,29H,4-13H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,16-,17-,18-,19-,22+/m0/s1 |
IUPAC InChI key | VCQYBHSDNWQLAS-ZXLNZJBRSA-N |
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wwPDB Information |
Atom count
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76 (35 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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2021-03-12
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Last modified at
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2021-03-19
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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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