Chemical Components in the PDB

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0QH : Summary

Code

0QH

One-letter code

X

Molecule name

(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
OpenEye OEToolkits 1.6.1 (R)-methyl-[[(2S)-4-methyl-2-(2,2,2-trifluoroethanoylamino)pentanoyl]amino]-[2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl]-(phenylmethyl)azanium

Formula

C27 H36 F3 N4 O3

Formal charge

1

Molecular weight

521.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 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

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

Has sub-components

TFA , LEU , MBH , ISO
0QH

wwPDB Information

Atom count

73 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned