Structural Complex
Chemical ID: A1JL4
IUPAC Name: (S)-N-(1-(5-((2-amino-2-oxoethyl)thio)-4-(4-(tert-Butyl)phenyl)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(2-methyl-1H-indol-3-yl)acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)c1nncn1-c1ccccc1
InChI: InChI=1S/C26H23N5O/c32-25(16-20-17-27-23-14-8-7-13-22(20)23)29-24(15-19-9-3-1-4-10-19)26-30-28-18-31(26)21-11-5-2-6-12-21/h1-14,17-18,24,27H,15-16H2,(H,29,32)/t24-/m0/s1
InChI Key: XOEHKVLEUVQUSS-DEOSSOPVSA-N
Physiochemical Descriptor:
Formula: C33 H34 F2 N6 O2 S
Molecular weight: 616.724
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-(4-~{tert}-butylphenyl)-1,2,4-triazol-3-yl]-2-[3,5-bis(fluoranyl)phenyl]ethyl]-2-(2-methyl-1~{H}-indol-3-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H34F2N6O2S/c1-19-26(25-7-5-6-8-27(25)37-19)17-30(43)38-28(15-20-13-22(34)16-23(35)14-20)31-39-40-32(44-18-29(36)42)41(31)24-11-9-21(10-12-24)33(2,3)4/h5-14,16,28,37H,15,17-18H2,1-4H3,(H2,36,42)(H,38,43)/t28-/m0/s1
InChIKey InChI 1.06 ZMGKMGAHWSAJIU-NDEPHWFRSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4nnc(SCC(N)=O)n4c5ccc(cc5)C(C)(C)C
SMILES CACTVS 3.385 Cc1[nH]c2ccccc2c1CC(=O)N[CH](Cc3cc(F)cc(F)c3)c4nnc(SCC(N)=O)n4c5ccc(cc5)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)N
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)N
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