Structural Complex
Chemical ID: A1EVM
IUPAC Name: (2~{R})-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxidanyl-2-phenyl-propan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChI: InChI=1S/C21H21N3O5S/c25-20(8-15-4-2-1-3-5-15)23-11-16-13-24(14-17(16)12-23)30(26,27)18-9-19-21(22-10-18)29-7-6-28-19/h1-5,9-10H,6-8,11-14H2
InChI Key: NLOPYNXLGKYXSL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H23 N3 O6 S
Molecular weight: 457.500
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxidanyl-2-phenyl-propan-1-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m0/s1
InChIKey InChI 1.06 KZFFYEPYCVDOGE-IBGZPJMESA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H](C(=O)N1CC2=C(C1)CN(C2)[S](=O)(=O)c3cnc4OCCOc4c3)c5ccccc5
SMILES CACTVS 3.385 OC[CH](C(=O)N1CC2=C(C1)CN(C2)[S](=O)(=O)c3cnc4OCCOc4c3)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](CO)C(=O)N2CC3=C(C2)CN(C3)S(=O)(=O)c4cc5c(nc4)OCCO5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CO)C(=O)N2CC3=C(C2)CN(C3)S(=O)(=O)c4cc5c(nc4)OCCO5
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