Chemical Components in the PDB

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A1IF8 : Summary

Code

A1IF8

One-letter code

X

Molecule name

azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium

Synonyms

epoxyketone inhibitor LU-001i

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 azanylidene-[2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium

Formula

C32 H53 F2 N8 O8

Formal charge

1

Molecular weight

715.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](NC(=O)[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N+]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C)[CH](NC[C]3(C)O)C=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)CN=[N+]=N)(F)F
Canonical SMILES CACTVS 3.385 CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@H](C)[C@H](NC[C@@]3(C)O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C)C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H](C)NC(=O)CN=[N+]=N)(F)F

IUPAC InChI

InChI=1S/C32H52F2N8O8/c1-5-6-12-22(39-28(46)24-14-31(33,34)18-42(24)29(47)19(2)38-26(44)15-37-41-35)27(45)40-25(13-21-10-8-7-9-11-21)32(49)30(4,48)17-36-23(16-43)20(3)50-32/h16,19-25,35-36,48-49H,5-15,17-18H2,1-4H3,(H2-,38,39,40,44,45,46)/p+1/t19-,20+,22-,23+,24-,25-,30+,32-/m0/s1

IUPAC InChI key

RZBRYLLVVLXELI-JBOYJDAMSA-O
A1IF8

wwPDB Information

Atom count

103 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-27

Last modified at

2024-07-12

Status

Released

Obsoleted

Not Assigned