Structural Complex
Chemical ID: A1JYC
IUPAC Name: (2~{R})-2-[[2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-(3-methylselanylphenyl)phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cccc(COc3cccc(OCc4cccnc4)c3)c2)cc1
InChI: InChI=1S/C25H21NO2/c1-2-9-22(10-3-1)23-11-4-7-20(15-23)18-27-24-12-5-13-25(16-24)28-19-21-8-6-14-26-17-21/h1-17H,18-19H2
InChI Key: QEHJITQVRJGEFL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H31 N3 O5 Se
Molecular weight: 616.566
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-(3-methylselanylphenyl)phenyl]methoxy]phenyl]methylamino]-3-oxidanyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H31N3O5Se/c1-21-26(6-4-8-29(21)24-5-3-7-28(12-24)41-2)20-39-27-10-9-25(17-35-30(18-36)32(37)38)31(13-27)40-19-23-11-22(14-33)15-34-16-23/h3-13,15-16,30,35-36H,17-20H2,1-2H3,(H,37,38)/t30-/m1/s1
InChIKey InChI 1.06 IFVSLMIKJRKTBF-SSEXGKCCSA-N
SMILES_CANONICAL CACTVS 3.385 C[Se]c1cccc(c1)c2cccc(COc3ccc(CN[C@H](CO)C(O)=O)c(OCc4cncc(c4)C#N)c3)c2C
SMILES CACTVS 3.385 C[Se]c1cccc(c1)c2cccc(COc3ccc(CN[CH](CO)C(O)=O)c(OCc4cncc(c4)C#N)c3)c2C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(cccc1c2cccc(c2)[Se]C)COc3ccc(c(c3)OCc4cc(cnc4)C#N)CN[C@H](CO)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cccc1c2cccc(c2)[Se]C)COc3ccc(c(c3)OCc4cc(cnc4)C#N)CNC(CO)C(=O)O
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