Structural Complex
Chemical ID: A1JLE
IUPAC Name: [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)OC[C@]12CN(S(=O)(=O)c3ccccc3)C[C@H]1C[C@H]1C[C@@H]2C1
InChI: InChI=1S/C23H26N2O4S/c26-22(24-20-7-3-1-4-8-20)29-16-23-15-25(14-19(23)13-17-11-18(23)12-17)30(27,28)21-9-5-2-6-10-21/h1-10,17-19H,11-16H2,(H,24,26)/t17-,18+,19-,23+/m1/s1
InChI Key: YJZMCCISOVGDQA-KCESLBEFSA-N
Physiochemical Descriptor:
Formula: C31 H38 N2 O4 S
Molecular weight: 534.709
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-ethynylphenyl)carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H38N2O4S/c1-7-21-8-12-25(13-9-21)32-28(34)37-20-31-19-33(18-24(31)16-23-17-27(31)30(23,5)6)38(35,36)26-14-10-22(11-15-26)29(2,3)4/h1,8-15,23-24,27H,16-20H2,2-6H3,(H,32,34)/t23-,24+,27+,31+/m0/s1
InChIKey InChI 1.06 LPVXGYZMYNYSRZ-GGWKSQAJSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(COC(=O)Nc5ccc(cc5)C#C)C2
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(cc5)C#C)C2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CC3CN(CC3(C1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C
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