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QDY : Summary
Code 
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QDY
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One-letter code
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X
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Molecule name
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tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-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
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Formula
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C34 H39 N3 O3 S
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Formal charge
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0
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Molecular weight
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569.757 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4 |
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SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34 |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4 |
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Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4 |
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IUPAC InChI | InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1 |
IUPAC InChI key | GBALYMNAVPEZPA-VEEOACQBSA-N |
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wwPDB Information |
Atom count
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80 (41 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-10-17
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Last modified at
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2020-01-31
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
