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0EM : Summary
Code
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0EM
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One-letter code
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X
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Molecule name
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N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
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Systematic names
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Formula
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C32 H52 N6 O7 P
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Formal charge
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1
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Molecular weight
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663.765 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NCC(C)CC)CP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC(C)C |
SMILES
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CACTVS |
3.341 |
CC[CH](C)CNC(=O)C[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H](C)CNC(=O)C[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C |
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IUPAC InChI | InChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/p+1/t22-,25-,26-,28+/m0/s1 |
IUPAC InChI key | ZQDBBPUTYSTPQE-DYYCDWSUSA-O |
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wwPDB Information |
Atom count
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98 (46 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2008-09-14
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Last modified at
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2021-03-13
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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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