Structural Complex
Chemical ID: XSY
IUPAC Name: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cnc4ccccc4n3)CN2C1=O)O[C@@H]1C[C@@H]2C[C@@H]2C1
InChI: InChI=1S/C36H44N6O8S/c43-32-30-17-25(49-31-19-37-27-9-6-7-10-28(27)38-31)20-42(30)33(44)29(39-35(46)50-24-15-21-14-22(21)16-24)11-5-3-1-2-4-8-23-18-36(23,40-32)34(45)41-51(47,48)26-12-13-26/h4,6-10,19,21-26,29-30H,1-3,5,11-18,20H2,(H,39,46)(H,40,43)(H,41,45)/b8-4-/t21-,22+,23-,24+,25-,29+,30+,36-/m1/s1
InChI Key: UMRHVVMJORNOQZ-HFYIZALXSA-N
Physiochemical Descriptor:
Formula: C39 H47 F3 N6 O9 S
Molecular weight: 832.885
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 58
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
OpenEye OEToolkits 2.0.7 [(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8
InChI InChI 1.03 InChI=1S/C39H47F3N6O9S/c1-37(12-13-37)58(53,54)47-35(51)38-19-23(38)8-6-4-3-5-7-9-28(45-36(52)57-25-15-21-14-22(21)16-25)34(50)48-20-26(18-30(48)32(49)46-38)56-33-31(39(40,41)42)43-29-17-24(55-2)10-11-27(29)44-33/h6,8,10-11,17,21-23,25-26,28,30H,3-5,7,9,12-16,18-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t21-,22+,23-,25+,26-,28+,30+,38-/m1/s1
InChIKey InChI 1.03 CEAGGSVWMLUKOY-HDLCAPKFSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)c(nc2c1)C(F)(F)F
SMILES CACTVS 3.385 COc1ccc2nc(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[CH]8C[CH]8C7)c(nc2c1)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7C[C@H]8C[C@H]8C7
SMILES OpenEye OEToolkits 2.0.7 CC1(CC1)S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7CC8CC8C7
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