Structural Complex
Chemical ID: A1JL6
IUPAC Name: (S)-N-(1-(4-(4-(tert-Butyl)phenyl)-5-((2-(methylamino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)-2-(3,5-difluorophenyl)ethyl)-2-(5-fluoro-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: C34 H35 F3 N6 O2 S
Molecular weight: 648.741
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[4-(4-~{tert}-butylphenyl)-5-[2-(methylamino)-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(5-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H35F3N6O2S/c1-19-26(27-16-22(35)8-11-28(27)39-19)17-30(44)40-29(14-20-12-23(36)15-24(37)13-20)32-41-42-33(46-18-31(45)38-5)43(32)25-9-6-21(7-10-25)34(2,3)4/h6-13,15-16,29,39H,14,17-18H2,1-5H3,(H,38,45)(H,40,44)/t29-/m0/s1
InChIKey InChI 1.06 KMPRDZFICMEYTA-LJAQVGFWSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)CSc1nnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccc(F)cc34)n1c5ccc(cc5)C(C)(C)C
SMILES CACTVS 3.385 CNC(=O)CSc1nnc([CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccc(F)cc34)n1c5ccc(cc5)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(c2cc(ccc2[nH]1)F)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)NC
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c2cc(ccc2[nH]1)F)CC(=O)NC(Cc3cc(cc(c3)F)F)c4nnc(n4c5ccc(cc5)C(C)(C)C)SCC(=O)NC
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