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8VO : Summary
Code ![](/pdbe/static/images/help.png)
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8VO
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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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(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
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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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C37 H45 N5 O6 S2
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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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719.913 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 |
CSC[CH](NC(=O)Cc1ccc(N)cc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)N)O)C(=O)NC4c5ccccc5CC4O)C |
Canonical SMILES
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CACTVS |
3.385 |
CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccc(cc3)N)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C37H45N5O6S2/c1-37(2)33(35(47)41-31-26-12-8-7-11-24(26)19-29(31)43)42(21-50-37)36(48)32(45)27(17-22-9-5-4-6-10-22)40-34(46)28(20-49-3)39-30(44)18-23-13-15-25(38)16-14-23/h4-16,27-29,31-33,43,45H,17-21,38H2,1-3H3,(H,39,44)(H,40,46)(H,41,47)/t27-,28-,29+,31-,32-,33+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RYWMWBDZOSPVOM-ACUZRORGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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95 (50 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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2017-10-04
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-06
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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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