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0QH : Summary
Code
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0QH
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One-letter code
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X
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Molecule name
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(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
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Systematic names
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Formula
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C27 H36 F3 N4 O3
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Formal charge
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1
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Molecular weight
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521.595 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C |
SMILES
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CACTVS |
3.352 |
CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[N+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2 |
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IUPAC InChI | InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1 |
IUPAC InChI key | HTEHUHSQPIQBEG-OHWKKVTOSA-O |
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wwPDB Information |
Atom count
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73 (37 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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2008-11-07
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Last modified at
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2011-07-13
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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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