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SummaryGeometryRelated PDB entries

Y40

Summary
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(2-methoxyethoxy)quinolin-2-yl]methanone
Formula:C28 H28 N6 O4
Formal charge:0
Formula weight:512.56 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(2-methoxyethoxy)quinolin-2-yl]methanone
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{R},2~{S},6~{R},7~{S})-9-[4-(2-methoxyethoxy)quinolin-2-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COCCOc1cc(nc2ccccc12)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C28H28N6O4/c1-37-8-9-38-26-11-25(29-22-5-3-2-4-17(22)26)28(36)34-14-20-18-12-33(13-19(18)21(20)15-34)27(35)16-6-7-23-24(10-16)31-32-30-23/h2-7,10-11,18-21H,8-9,12-15H2,1H3,(H,30,31,32)
InChIKeyInChI1.06VIHUOEBIQGAKKA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCCOc1cc(nc2ccccc12)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILESCACTVS3.385COCCOc1cc(nc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7COCCOc1cc(nc2c1cccc2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
SMILESOpenEye OEToolkits2.0.7COCCOc1cc(nc2c1cccc2)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7

250835

PDB entries from 2026-03-18

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