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X7J : Summary
Code 
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X7J
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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-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
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Systematic names
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Formula
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C31 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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533.725 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(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cnccc2)=O)Cc3ccccc3 |
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SMILES
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CACTVS |
3.385 |
CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3 |
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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)NCCCc2cccnc2)Cc3ccccc3 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3 |
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IUPAC InChI | InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28-/m1/s1 |
IUPAC InChI key | BOLACONGUVQQHM-VSGBNLITSA-N |
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wwPDB Information |
Atom count
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77 (38 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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2020-12-01
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Last modified at
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2021-01-15
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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 
