Structural Complex
Chemical ID: A1JAZ
IUPAC Name: ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C[C@@H]1N=C(c2ccccc2)c2ccsc2-n2cnnc21)NCCOCCn1cc(COC[C@H]2CN(Cc3ccccn3)C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c2ccccc2)nn1
InChI: InChI=1S/C44H47N11O6S2/c56-40(24-37-42-50-47-30-54(42)44-36(17-23-62-44)41(48-37)31-10-3-1-4-11-31)46-19-21-60-22-20-53-27-34(49-51-53)29-61-28-32-25-52(26-33-12-7-8-18-45-33)43(57)39-16-9-15-38(32)55(39)63(58,59)35-13-5-2-6-14-35/h1-8,10-14,17-18,23,27,30,32,37-39H,9,15-16,19-22,24-26,28-29H2,(H,46,56)/t32-,37+,38-,39+/m1/s1
InChI Key: QBMXFAFJNCZMKX-XVJYIHBTSA-N
Physiochemical Descriptor:
Formula: C47 H50 Cl3 N11 O6 S2
Molecular weight: 1035.459
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 1
Rotatable Bonds: 20
Heavy Atoms: 69
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C47H50Cl3N11O6S2/c1-28-29(2)68-47-43(28)44(31-10-12-33(48)13-11-31)53-39(45-56-54-30(3)60(45)47)22-42(62)52-15-17-66-18-16-59-25-37(55-57-59)27-67-26-32-23-58(24-36-7-4-5-14-51-36)46(63)41-9-6-8-40(32)61(41)69(64,65)38-20-34(49)19-35(50)21-38/h4-5,7,10-14,19-21,25,32,39-41H,6,8-9,15-18,22-24,26-27H2,1-3H3,(H,52,62)/t32-,39+,40-,41+/m1/s1
InChIKey InChI 1.06 QRHLXMFFXZHYLV-GYVFPHODSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCn4cc(COC[C@H]5CN(Cc6ccccn6)C(=O)[C@@H]7CCC[C@H]5N7[S](=O)(=O)c8cc(Cl)cc(Cl)c8)nn4)N=C(c9ccc(Cl)cc9)c2c1C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCn4cc(COC[CH]5CN(Cc6ccccn6)C(=O)[CH]7CCC[CH]5N7[S](=O)(=O)c8cc(Cl)cc(Cl)c8)nn4)N=C(c9ccc(Cl)cc9)c2c1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCn4cc(nn4)COC[C@H]5CN(C(=O)[C@@H]6CCC[C@H]5N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)Cc8ccccn8)c9ccc(cc9)Cl)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCn4cc(nn4)COCC5CN(C(=O)C6CCCC5N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)Cc8ccccn8)c9ccc(cc9)Cl)C
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