Structural Complex
Chemical ID: A1JTP
IUPAC Name: (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(3-sulfamoylphenyl)oxane-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)[C@@H]1CCC[C@H](n2cc(COc3ccc4c5c(c(=O)oc4c3)CCC5)nn2)O1
InChI: InChI=1S/C27H26N4O5/c32-26(28-17-6-2-1-3-7-17)23-10-5-11-25(35-23)31-15-18(29-30-31)16-34-19-12-13-21-20-8-4-9-22(20)27(33)36-24(21)14-19/h1-3,6-7,12-15,23,25H,4-5,8-11,16H2,(H,28,32)/t23-,25+/m0/s1
InChI Key: FPYUELYNQAJCDU-UKILVPOCSA-N
Physiochemical Descriptor:
Formula: C27 H27 N5 O10 S
Molecular weight: 613.596
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(3-sulfamoylphenyl)oxane-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H27N5O10S/c28-43(38,39)16-4-1-3-13(9-16)29-25(36)24-22(34)21(33)23(35)26(42-24)32-11-14(30-31-32)12-40-15-7-8-18-17-5-2-6-19(17)27(37)41-20(18)10-15/h1,3-4,7-11,21-24,26,33-35H,2,5-6,12H2,(H,29,36)(H2,28,38,39)/t21-,22+,23+,24+,26-/m1/s1
InChIKey InChI 1.06 MJZIDZPWSBTFPW-MHQFVSHOSA-N
SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1cccc(NC(=O)[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)c1
SMILES CACTVS 3.385 N[S](=O)(=O)c1cccc(NC(=O)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N)NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)N)NC(=O)C2C(C(C(C(O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O
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