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SummaryGeometryRelated PDB entries

Y3F

Summary
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
Formula:C27 H25 N5 O3
Formal charge:0
Formula weight:467.519 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-methoxynaphthalen-2-yl)methanone
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{R},2~{R},6~{S},7~{S})-9-(4-methoxynaphthalen-2-yl)carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1cc(cc2ccccc21)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C27H25N5O3/c1-35-25-10-17(8-15-4-2-3-5-18(15)25)27(34)32-13-21-19-11-31(12-20(19)22(21)14-32)26(33)16-6-7-23-24(9-16)29-30-28-23/h2-10,19-22H,11-14H2,1H3,(H,28,29,30)/t19-,20+,21+,22-
InChIKeyInChI1.06CJZJFGVPYXRIEF-ZDNVTZCJSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc2ccccc12)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILESCACTVS3.385COc1cc(cc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc2c1cccc2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7
SMILESOpenEye OEToolkits2.0.7COc1cc(cc2c1cccc2)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7

251174

PDB entries from 2026-03-25

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