Structural Complex
Chemical ID: A1MBG
IUPAC Name: (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[(2~{S})-7-chloranyl-5-(4-piperazin-1-ylcarbonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/c1cccnc1)NC[C@@H]1Cc2cc(-c3ccc(C(=O)N4CCNCC4)cc3)ccc2O1
InChI: InChI=1S/C28H28N4O3/c33-27(10-3-20-2-1-11-30-18-20)31-19-25-17-24-16-23(8-9-26(24)35-25)21-4-6-22(7-5-21)28(34)32-14-12-29-13-15-32/h1-11,16,18,25,29H,12-15,17,19H2,(H,31,33)/b10-3+/t25-/m0/s1
InChI Key: RCYJFHXBXKOQJE-DMKIBADUSA-N
Physiochemical Descriptor:
Formula: C28 H28 Cl N5 O3
Molecular weight: 518.007
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[(2~{S})-7-chloranyl-5-(4-piperazin-1-ylcarbonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H28ClN5O3/c29-24-15-21(19-3-5-20(6-4-19)28(36)34-11-9-31-10-12-34)13-22-14-23(37-27(22)24)17-33-26(35)8-2-18-1-7-25(30)32-16-18/h1-8,13,15-16,23,31H,9-12,14,17H2,(H2,30,32)(H,33,35)/b8-2+/t23-/m0/s1
InChIKey InChI 1.06 VDACSASREQBHAZ-AJYURUAUSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(cc(Cl)c3O2)c4ccc(cc4)C(=O)N5CCNCC5)cn1
SMILES CACTVS 3.385 Nc1ccc(C=CC(=O)NC[CH]2Cc3cc(cc(Cl)c3O2)c4ccc(cc4)C(=O)N5CCNCC5)cn1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc3c(c(c2)Cl)O[C@@H](C3)CNC(=O)/C=C/c4ccc(nc4)N)C(=O)N5CCNCC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc3c(c(c2)Cl)OC(C3)CNC(=O)C=Cc4ccc(nc4)N)C(=O)N5CCNCC5
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