Structural Complex
Chemical ID: A1JMD
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-(5-hydroxy-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: C32 H32 F2 N6 O3 S
Molecular weight: 618.697
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
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-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H32F2N6O3S/c1-32(2,3)20-4-6-23(7-5-20)40-30(38-39-31(40)44-17-28(35)42)27(12-18-10-21(33)14-22(34)11-18)37-29(43)13-19-16-36-26-9-8-24(41)15-25(19)26/h4-11,14-16,27,36,41H,12-13,17H2,1-3H3,(H2,35,42)(H,37,43)/t27-/m0/s1
InChIKey InChI 1.06 MIVJVJPYZXKCHO-MHZLTWQESA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)c1ccc(cc1)n2c(SCC(N)=O)nnc2[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc4c[nH]c5ccc(O)cc45
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)n2c(SCC(N)=O)nnc2[CH](Cc3cc(F)cc(F)c3)NC(=O)Cc4c[nH]c5ccc(O)cc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)n2c(nnc2SCC(=O)N)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)n2c(nnc2SCC(=O)N)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
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