Structural Complex
Chemical ID: A1ERY
IUPAC Name: (2'~{S},3~{R})-1'-[(2~{S})-2-(2-cyclopropyl-4-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-5-yl)-4-methyl-pentanoyl]-2'-(iminomethyl)spiro[1~{H}-indole-3,4'-pyrrolidine]-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1ccc2nc(C3CC3)[nH]c2c1=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12
InChI: InChI=1S/C22H21N5O3/c28-17(11-26-9-7-16-18(20(26)29)25-19(23-16)13-5-6-13)27-10-8-22(12-27)14-3-1-2-4-15(14)24-21(22)30/h1-4,7,9,13H,5-6,8,10-12H2,(H,23,25)(H,24,30)/t22-/m0/s1
InChI Key: LHQWAZNSNAPPNB-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C27 H30 N6 O3
Molecular weight: 486.566
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2'~{S},3~{R})-1'-[(2~{S})-2-(2-cyclopropyl-4-oxidanylidene-3~{H}-imidazo[4,5-c]pyridin-5-yl)-4-methyl-pentanoyl]-2'-(iminomethyl)spiro[1~{H}-indole-3,4'-pyrrolidine]-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H30N6O3/c1-15(2)11-21(32-10-9-20-22(25(32)35)31-23(29-20)16-7-8-16)24(34)33-14-27(12-17(33)13-28)18-5-3-4-6-19(18)30-26(27)36/h3-6,9-10,13,15-17,21,28H,7-8,11-12,14H2,1-2H3,(H,29,31)(H,30,36)/b28-13+/t17-,21-,27-/m0/s1
InChIKey InChI 1.06 XOLWPJQZFLDAIZ-RETYRKMRSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](N1C=Cc2nc([nH]c2C1=O)C3CC3)C(=O)N4C[C@]5(C[C@H]4C=N)C(=O)Nc6ccccc56
SMILES CACTVS 3.385 CC(C)C[CH](N1C=Cc2nc([nH]c2C1=O)C3CC3)C(=O)N4C[C]5(C[CH]4C=N)C(=O)Nc6ccccc56
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C=N)c3ccccc3NC2=O)N4C=Cc5c([nH]c(n5)C6CC6)C4=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N4C=Cc5c([nH]c(n5)C6CC6)C4=O
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