Chemical Components in the PDB

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UFW : Summary

Code

UFW

One-letter code

X

Molecule name

((4S)-1,3-dimesityl-4-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)methyl)imidazolidin-2-yl)gold

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(4~{S})-4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]gold

Formula

C32 H43 Au N5 O2 S

Formal charge

0

Molecular weight

758.748 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)c(N2C[CH](CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)N(C2=[Au])c5c(C)cc(C)cc5C)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)N2CC(N(C2=[Au])c3c(cc(cc3C)C)C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c(N2C[C@H](CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)N(C2=[Au])c5c(C)cc(C)cc5C)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)N2C[C@@H](N(C2=[Au])c3c(cc(cc3C)C)C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C

IUPAC InChI

InChI=1S/C32H43N5O2S.Au/c1-19-11-21(3)30(22(4)12-19)36-16-25(37(18-36)31-23(5)13-20(2)14-24(31)6)15-33-28(38)10-8-7-9-27-29-26(17-40-27)34-32(39)35-29;/h11-14,25-27,29H,7-10,15-17H2,1-6H3,(H,33,38)(H2,34,35,39);/t25-,26-,27-,29-;/m0./s1

IUPAC InChI key

MQANASQMIINTPK-INIVJQHFSA-N
UFW

wwPDB Information

Atom count

84 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-14

Last modified at

2021-07-09

Status

Released

Obsoleted

Not Assigned