Chemical Components in the PDB

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HU5 : Summary

Code

HU5

One-letter code

X

Molecule name

(1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMET HYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE

Synonyms

Boceprevir

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 1.7.6 (1S,4S,5R)-N-[(2S)-4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide

Formula

C27 H45 N5 O5

Formal charge

0

Molecular weight

519.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
Canonical SMILES CACTVS 3.370 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C

IUPAC InChI

InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1

IUPAC InChI key

LHHCSNFAOIFYRV-ZYNAIFEFSA-N
HU5

wwPDB Information

Atom count

82 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-09

Last modified at

2020-10-22

Status

Released

Obsoleted

Not Assigned