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S43 : Summary
Code
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S43
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One-letter code
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X
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Molecule name
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(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione
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Systematic names
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Formula
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C28 H45 N3 O5
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Formal charge
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0
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Molecular weight
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503.674 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2 |
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IUPAC InChI | InChI=1S/C28H45N3O5/c1-21(2)26-27(34)29-17-13-8-6-4-3-5-7-9-14-18-36-28(35)30-23(24(32)20-25(33)31-26)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,26,32H,3-9,13-14,17-20H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t23-,24-,26-/m0/s1 |
IUPAC InChI key | ISMDILRWKSYCOD-GNKBHMEESA-N |
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wwPDB Information |
Atom count
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81 (36 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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2018-12-21
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Last modified at
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2020-01-24
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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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