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OZ6 : Summary

Code

OZ6

One-letter code

X

Molecule name

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

Formula

C26 H43 N5 O5

Formal charge

0

Molecular weight

505.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=O)C2(C)C)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C=O)C
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O)C2(C)C)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 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](C[C@@H]3CCNC3=O)C=O)C

IUPAC InChI

InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-16-17(26(16,7)8)18(31)21(34)28-15(13-32)11-14-9-10-27-20(14)33/h13-19H,9-12H2,1-8H3,(H,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16-,17-,18-,19+/m0/s1

IUPAC InChI key

CWUQSFBFZRKOOX-KOUJMVCDSA-N
OZ6

wwPDB Information

Atom count

79 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-28

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned