Structural Complex
Chemical ID: A1JAE
IUPAC Name: ~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccn1
InChI: InChI=1S/C24H18N2O/c27-24(23-14-4-5-15-25-23)26-22-13-7-12-21(17-22)20-11-6-10-19(16-20)18-8-2-1-3-9-18/h1-17H,(H,26,27)
InChI Key: PFSMUJFJRYINAM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C35 H40 Cl2 N4 O8
Molecular weight: 715.620
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 9
Rotatable Bonds: 24
Heavy Atoms: 49
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H40Cl2N4O8/c1-49-30-12-23(9-10-24(30)15-40-35(19-45,20-46)21-47)25-4-2-5-26(31(25)36)27-6-3-7-28(32(27)37)41-33(48)29-11-8-22(13-38-29)14-39-34(16-42,17-43)18-44/h2-13,39-40,42-47H,14-21H2,1H3,(H,41,48)
InChIKey InChI 1.06 MMYCKRBDDQKLBL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl
SMILES CACTVS 3.385 COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(c3Cl)NC(=O)c4ccc(cn4)CNC(CO)(CO)CO
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(c3Cl)NC(=O)c4ccc(cn4)CNC(CO)(CO)CO
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