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I54 : Summary
Code ![](/pdbe/static/images/help.png)
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I54
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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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(1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic 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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C21 H30 Cl N3 O8 S
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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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519.996 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 |
12.01 |
CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OCc1ccccc1Cl)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OCc1ccccc1Cl)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 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H30ClN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20?/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VHSJYWSZMIFGBF-GSVKDTAISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (34 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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2022-01-19
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Last modified at ![](/pdbe/static/images/help.png)
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2022-04-29
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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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