Chemical Components in the PDB

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UQO : Summary

Code

UQO

One-letter code

X

Molecule name

(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-(phenylsulfonyl)propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C24 H37 N3 O10 S2

Formal charge

0

Molecular weight

591.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)(=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)(=O)c2ccccc2

IUPAC InChI

InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1

IUPAC InChI key

ATVOVJHWVGHVRU-FUOQNJDISA-N
UQO

wwPDB Information

Atom count

76 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-23

Last modified at

2022-09-16

Status

Released

Obsoleted

Not Assigned