Chemical Components in the PDB

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1QU : Summary

Code

1QU

One-letter code

X

Molecule name

1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide

Synonyms

N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)benzyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrolidinyl)-1,6-dihydro-3-pyridinecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.6 1-cyclopentyl-6-oxidanylidene-5-(2-oxidanylidenepyrrolidin-1-yl)-N-[(2S,3R)-3-oxidanyl-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]pyridine-3-carboxamide

Formula

C33 H37 F3 N4 O4

Formal charge

0

Molecular weight

610.666 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)C2=CN(C(=O)C(=C2)N3C(=O)CCC3)C4CCCC4)Cc5ccccc5
SMILES CACTVS 3.370 O[CH](CNCc1cccc(c1)C(F)(F)F)[CH](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(CNCc2cccc(c2)C(F)(F)F)O)NC(=O)C3=CN(C(=O)C(=C3)N4CCCC4=O)C5CCCC5
Canonical SMILES CACTVS 3.370 O[C@H](CNCc1cccc(c1)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H]([C@@H](CNCc2cccc(c2)C(F)(F)F)O)NC(=O)C3=CN(C(=O)C(=C3)N4CCCC4=O)C5CCCC5

IUPAC InChI

InChI=1S/C33H37F3N4O4/c34-33(35,36)25-11-6-10-23(16-25)19-37-20-29(41)27(17-22-8-2-1-3-9-22)38-31(43)24-18-28(39-15-7-14-30(39)42)32(44)40(21-24)26-12-4-5-13-26/h1-3,6,8-11,16,18,21,26-27,29,37,41H,4-5,7,12-15,17,19-20H2,(H,38,43)/t27-,29+/m0/s1

IUPAC InChI key

QKLJNYJRYSKKKP-LMSSTIIKSA-N
1QU

wwPDB Information

Atom count

81 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-30

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned