Chemical Components in the PDB

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0QS : Summary

Code

0QS

One-letter code

X

Molecule name

N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide

Synonyms

PD-135,040

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(tert-butylsulfonyl)-L-phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(morpholin-4-yl)ethyl]amino}-5-oxopentan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
OpenEye OEToolkits 1.7.0 (4S)-4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylamino)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-5-cyclohexyl-2,2-difluoro-3,3-dihydroxy-N-(2-morpholin-4-ylethyl)pentanamide

Formula

C36 H56 F2 N7 O8 S

Formal charge

1

Molecular weight

784.934 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NCCN2CCOCC2)Cc3[nH+]cnc3)Cc4ccccc4)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4
SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)[S](=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O

IUPAC InChI

InChI=1S/C36H55F2N7O8S/c1-34(2,3)54(51,52)44-29(20-25-10-6-4-7-11-25)32(47)42-28(22-27-23-39-24-41-27)31(46)43-30(21-26-12-8-5-9-13-26)36(49,50)35(37,38)33(48)40-14-15-45-16-18-53-19-17-45/h4,6-7,10-11,23-24,26,28-30,44,49-50H,5,8-9,12-22H2,1-3H3,(H,39,41)(H,40,48)(H,42,47)(H,43,46)/p+1/t28-,29-,30-/m0/s1

IUPAC InChI key

RRJUDVVMLCYZDV-DTXPUJKBSA-O
0QS

wwPDB Information

Atom count

110 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned