Structural Complex
Chemical ID: A1E2M
IUPAC Name: (2~{S})-2-ethyl-4-[5-[3-[[4-fluoranyl-6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc2cc(OCCCOc3ccc4c(c3)CNC4)ccc2[se]1
InChI: InChI=1S/C19H19NO2Se/c1(7-21-17-3-2-15-12-20-13-16(15)11-17)8-22-18-4-5-19-14(10-18)6-9-23-19/h2-6,9-11,20H,1,7-8,12-13H2
InChI Key: DWRHNJJYOXJHLC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H34 F N O10 Se
Molecular weight: 678.561
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 19
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-ethyl-4-[5-[3-[[4-fluoranyl-6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H34FNO10Se/c1-4-17(31(38)39)10-21(34)26-13-18-11-23(22(40-2)14-25(18)44-26)42-8-5-9-43-30-24(41-3)12-19-15-33(16-20(19)29(30)32)27(35)6-7-28(36)37/h11-14,17H,4-10,15-16H2,1-3H3,(H,36,37)(H,38,39)/t17-/m0/s1
InChIKey InChI 1.06 SNUCCPPADCWKKO-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@@H](CC(=O)c1[se]c2cc(OC)c(OCCCOc3c(F)c4CN(Cc4cc3OC)C(=O)CCC(O)=O)cc2c1)C(O)=O
SMILES CACTVS 3.385 CC[CH](CC(=O)c1[se]c2cc(OC)c(OCCCOc3c(F)c4CN(Cc4cc3OC)C(=O)CCC(O)=O)cc2c1)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OCCCOc3c(cc4c(c3F)CN(C4)C(=O)CCC(=O)O)OC)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CCC(CC(=O)c1cc2cc(c(cc2[se]1)OC)OCCCOc3c(cc4c(c3F)CN(C4)C(=O)CCC(=O)O)OC)C(=O)O
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