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SummaryGeometryRelated PDB entries

YA8

Summary
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-bromonaphthalen-2-yl)methanone
Formula:C26 H22 Br N5 O2
Formal charge:0
Formula weight:516.389 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](6-bromonaphthalen-2-yl)methanone
OpenEye OEToolkits2.0.7[(1~{S},2~{S},6~{R},7~{R})-9-(1~{H}-benzotriazol-5-ylcarbonyl)-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]-(6-bromanylnaphthalen-2-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1ccc2cc(ccc2c1)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C26H22BrN5O2/c27-18-5-3-14-7-16(2-1-15(14)8-18)25(33)31-10-19-20(11-31)22-13-32(12-21(19)22)26(34)17-4-6-23-24(9-17)29-30-28-23/h1-9,19-22H,10-13H2,(H,28,29,30)/t19-,20+,21+,22-
InChIKeyInChI1.06VLNJAZOILNVBBF-ZDNVTZCJSA-N
SMILES_CANONICALCACTVS3.385Brc1ccc2cc(ccc2c1)C(=O)N3C[C@H]4[C@@H](C3)[C@@H]5CN(C[C@H]45)C(=O)c6ccc7[nH]nnc7c6
SMILESCACTVS3.385Brc1ccc2cc(ccc2c1)C(=O)N3C[CH]4[CH](C3)[CH]5CN(C[CH]45)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc2c1cc(cc2)Br)C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7
SMILESOpenEye OEToolkits2.0.7c1cc(cc2c1cc(cc2)Br)C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7

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PDB entries from 2026-03-25

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