Structural Complex
Chemical ID: A1IL9
IUPAC Name: 2-chloranyl-4-[[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(C2=NCc3nncn3-c3sccc32)cc1)c1ccccc1
InChI: InChI=1S/C21H15N5OS/c27-20(15-4-2-1-3-5-15)24-16-8-6-14(7-9-16)19-17-10-11-28-21(17)26-13-23-25-18(26)12-22-19/h1-11,13H,12H2,(H,24,27)
InChI Key: VUFWPHMSMXLTGG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H30 Cl N5 O5 S2
Molecular weight: 640.173
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-chloranyl-4-[[4-[(9~{S})-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H30ClN5O5S2/c1-15-16(2)42-29-25(15)26(33-22(14-24(37)41-30(4,5)6)27-35-34-17(3)36(27)29)18-7-10-20(11-8-18)32-28(38)19-9-12-23(43(39)40)21(31)13-19/h7-13,22H,14H2,1-6H3,(H,32,38)(H,39,40)/t22-/m0/s1
InChIKey InChI 1.06 HUHIHKHTLHUPGQ-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5ccc(c(Cl)c5)[S](O)=O)cc4)c2c1C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(=O)OC(C)(C)C)N=C(c4ccc(NC(=O)c5ccc(c(Cl)c5)[S](O)=O)cc4)c2c1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)NC(=O)c5ccc(c(c5)Cl)S(=O)O)C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)NC(=O)c5ccc(c(c5)Cl)S(=O)O)C
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