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SummaryGeometryRelated PDB entries

YO2

Summary
Name:[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{1-ethyl-4-[(propan-2-yl)oxy]-1H-indol-6-yl}methanone
Formula:C29 H32 N6 O3
Formal charge:0
Formula weight:512.603 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)Oc1cc(cc2n(CC)ccc21)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C29H32N6O3/c1-4-33-8-7-19-26(33)10-18(11-27(19)38-16(2)3)29(37)35-14-22-20-12-34(13-21(20)23(22)15-35)28(36)17-5-6-24-25(9-17)31-32-30-24/h5-11,16,20-23H,4,12-15H2,1-3H3,(H,30,31,32)
InChIKeyInChI1.06ILIIVOLVKCQDFT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCn1ccc2c(OC(C)C)cc(cc12)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILESCACTVS3.385CCn1ccc2c(OC(C)C)cc(cc12)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
SMILESOpenEye OEToolkits2.0.7CCn1ccc2c1cc(cc2OC(C)C)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7

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PDB entries from 2026-06-24

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