Structural Complex
Chemical ID: A1CTF
IUPAC Name: 2-{4-[(1R,2S)-2-{[(3S)-3-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)pyrrolidin-1-yl]methyl}cyclopropyl]-2-methyl-1H-1,3-benzimidazol-1-yl}-N-(2,4,6-trichlorophenyl)acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1cnc2c([C@@H]3C[C@@H]3CN3CC[C@H](N4CCS(=O)(=O)CC4)C3)cccc21)Nc1ccccc1
InChI: InChI=1S/C27H33N5O3S/c33-26(29-21-5-2-1-3-6-21)18-32-19-28-27-23(7-4-8-25(27)32)24-15-20(24)16-30-10-9-22(17-30)31-11-13-36(34,35)14-12-31/h1-8,19-20,22,24H,9-18H2,(H,29,33)/t20-,22+,24-/m1/s1
InChI Key: CTCKQFNNHWLSNF-JCTONOIOSA-N
Physiochemical Descriptor:
Formula: C28 H32 Cl3 N5 O3 S
Molecular weight: 625.009
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-{4-[(1R,2S)-2-{[(3S)-3-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)pyrrolidin-1-yl]methyl}cyclopropyl]-2-methyl-1H-1,3-benzimidazol-1-yl}-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits 3.1.0.0 2-[4-[(1~{R},2~{S})-2-[[(3~{S})-3-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]pyrrolidin-1-yl]methyl]cyclopropyl]-2-methyl-benzimidazol-1-yl]-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S1(=O)CCN(CC1)C1CCN(CC2CC2c2cccc3n(CC(=O)Nc4c(Cl)cc(Cl)cc4Cl)c(C)nc32)C1
InChI InChI 1.06 InChI=1S/C28H32Cl3N5O3S/c1-17-32-27-21(22-11-18(22)14-34-6-5-20(15-34)35-7-9-40(38,39)10-8-35)3-2-4-25(27)36(17)16-26(37)33-28-23(30)12-19(29)13-24(28)31/h2-4,12-13,18,20,22H,5-11,14-16H2,1H3,(H,33,37)/t18-,20+,22-/m1/s1
InChIKey InChI 1.06 NSJWRHNSDCJZHU-KAGYGMCKSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nc2c(cccc2n1CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)[C@@H]4C[C@@H]4CN5CC[C@@H](C5)N6CC[S](=O)(=O)CC6
SMILES CACTVS 3.385 Cc1nc2c(cccc2n1CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)[CH]4C[CH]4CN5CC[CH](C5)N6CC[S](=O)(=O)CC6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)[C@@H]4C[C@@H]4CN5CC[C@@H](C5)N6CCS(=O)(=O)CC6
SMILES OpenEye OEToolkits 3.1.0.0 Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)C4CC4CN5CCC(C5)N6CCS(=O)(=O)CC6
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