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YKY : Summary
Code
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YKY
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One-letter code
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X
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Molecule name
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(1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
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Systematic names
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Formula
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C21 H28 F N3 O8 S
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Formal charge
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0
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Molecular weight
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501.526 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1F)C(O)S(=O)(=O)O |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OCc1ccccc1F)C(=O)N[CH](C[CH]2CC=NC2=O)[CH](O)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CC=NC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OCc1ccccc1F)C(=O)N[C@@H](C[C@@H]2CC=NC2=O)[C@H](O)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC=NC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2F |
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IUPAC InChI | InChI=1S/C21H28FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,8,12-13,16-17,20,28H,7,9-11H2,1-2H3,(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20+/m0/s1 |
IUPAC InChI key | VAWJCTITNJHIPN-VZYKRBATSA-N |
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wwPDB Information |
Atom count
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62 (34 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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2021-03-12
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Last modified at
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2021-03-19
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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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