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H9S : Summary
Code ![](/pdbe/static/images/help.png)
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H9S
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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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(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
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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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C32 H47 N5 O4 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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597.812 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 |
C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O |
SMILES
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CACTVS |
3.385 |
CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C=CCN3CCOCC3)C4CCCCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C=CCN3CCOCC3)C4CCCCC4 |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UJFGLWDCOSKDAK-LXTBRXRSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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89 (42 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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2018-06-18
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-28
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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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