Chemical Components in the PDB

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PB8 : Summary

Code

PB8

One-letter code

X

Molecule name

(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
OpenEye OEToolkits 1.7.2 (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[(1R,2S)-3-[3,5-bis(fluoranyl)phenyl]-1-oxidanyl-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenyl-butanamide

Formula

C38 H46 F2 N4 O4

Formal charge

0

Molecular weight

660.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5
SMILES CACTVS 3.370 CC(C)C[C]1(CCN([CH](CCc2ccccc2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH]4Cc5ccccc5CN4)C1=O)NC(C)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC1(CCN(C1=O)C(CCc2ccccc2)C(=O)NC(Cc3cc(cc(c3)F)F)C(C4Cc5ccccc5CN4)O)NC(=O)C
Canonical SMILES CACTVS 3.370 CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4Cc5ccccc5CN4)C1=O)NC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H]([C@H]4Cc5ccccc5CN4)O)NC(=O)C

IUPAC InChI

InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1

IUPAC InChI key

JJJDOYFRIVNWHV-WUCUQKTKSA-N
PB8

wwPDB Information

Atom count

94 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-24

Last modified at

2011-09-02

Status

Released

Obsoleted

Not Assigned