ISDA: 7ALX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UFW

IUPAC Name: chlorido[(2S,4S)-4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}methyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]gold

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC[C@H]1CN(c2ccccc2)[C-2]N1c1ccccc1

InChI: InChI=1S/C26H31N5O2S/c32-24(14-8-7-13-23-25-22(17-34-23)28-26(33)29-25)27-15-21-16-30(19-9-3-1-4-10-19)18-31(21)20-11-5-2-6-12-20/h1-6,9-12,21-23,25H,7-8,13-17H2,(H,27,32)(H2,28,29,33)/q-2/t21-,22-,23-,25-/m0/s1

InChI Key: LJMBXCIBNNNZSC-LCXINAFSSA-N

Physiochemical Descriptor:

Formula: C32 H43 Au Cl N5 O2 S

Molecular weight: 794.201

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 15

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	chlorido[(2S,4S)-4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}methyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]gold
OpenEye OEToolkits	3.1.0.0	[(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)-4,5-dihydroimidazol-2-yl]-chloranyl-gold

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)NCC3CN(c4c(C)cc(C)cc4C)C([Au]Cl)N3c3c(C)cc(C)cc3C)SCC2N1
InChI	InChI	1.06	InChI=1S/C32H44N5O2S.Au.ClH/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;;/h11-14,18,25-27,29H,7-10,15-17H2,1-6H3,(H,33,38)(H2,34,35,39);;1H/q;+1;/p-1/t25-,26-,27-,29-;;/m0../s1
InChIKey	InChI	1.06	QZZMPINZVKLBLD-USJGGHGJSA-M
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(N2CN([C@@H](CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C2)c5c(C)cc(C)cc5C)c(C)c1.Cl[Au]
SMILES	CACTVS	3.385	Cc1cc(C)c(N2CN([CH](CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2)c5c(C)cc(C)cc5C)c(C)c1.Cl[Au]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(c1)C)N2C[C@@H](N([C]2[Au]Cl)c3c(cc(cc3C)C)C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(c1)C)N2CC(N([C]2[Au]Cl)c3c(cc(cc3C)C)C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C

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