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W48 : Summary
Code ![](/pdbe/static/images/help.png)
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W48
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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-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-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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C24 H32 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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558.044 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 |
O=C1NC=CC1CC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
O[CH]([CH](C[CH]1C=CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3C=CNC3=O)C(O)S(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]([C@H](C[C@@H]1C=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3C=CNC3=O)[C@H](O)S(=O)(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H32ClN3O8S/c25-18-8-4-7-16(11-18)14-36-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)37(33,34)35)13-17-9-10-26-21(17)29/h4,7-11,15,17,19-20,23,31H,1-3,5-6,12-14H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t17-,19-,20-,23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DXPXOBKGTKNZHP-UDSSINMLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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69 (37 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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