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QDV : Summary
Code ![](/pdbe/static/images/help.png)
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QDV
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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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tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
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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 H38 N4 O3 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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558.734 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(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4 |
SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DCMGBSFQWSUWCW-LITSAYRRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (40 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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2019-10-17
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-31
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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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