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M6M : Summary
Code
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M6M
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One-letter code
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X
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Molecule name
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N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
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Systematic names
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Formula
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C25 H31 F2 N5 O5
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Formal charge
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0
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Molecular weight
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519.541 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N3C(C)CCCC3)=O)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CCCCN1C(=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)C(=O)NCc3ccc(F)cc3F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(no1)C(=O)NC(CC(=O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1CCCCN1C(=O)C[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc3ccc(cc3F)F |
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IUPAC InChI | InChI=1S/C25H31F2N5O5/c1-14-6-4-5-9-32(14)22(33)12-20(30-25(36)21-10-15(2)37-31-21)24(35)29-16(3)23(34)28-13-17-7-8-18(26)11-19(17)27/h7-8,10-11,14,16,20H,4-6,9,12-13H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)/t14-,16-,20-/m0/s1 |
IUPAC InChI key | XOTJQAONWIKZEB-UVFQYZLESA-N |
Has sub-components |
02J
,
M64
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ALA
,
M5Y
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wwPDB Information |
Atom count
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68 (37 without Hydrogen)
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Polymer type
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Amino Acid
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Type description
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peptide-like
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Type code
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ATOMP
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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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2019-03-26
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Last modified at
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2019-10-04
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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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