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SummaryGeometryRelated PDB entries

XUB

Summary
Name:[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4'-chloro[1,1'-biphenyl]-4-yl)methanone
Formula:C26 H22 Cl N5 O2
Formal charge:0
Formula weight:471.938 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4'-chloro[1,1'-biphenyl]-4-yl)methanone
OpenEye OEToolkits2.0.7[(3~{a}~{R},6~{a}~{R})-5-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[4-(4-chlorophenyl)phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)c1ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C26H22ClN5O2/c27-22-8-5-17(6-9-22)16-1-3-18(4-2-16)25(33)31-12-20-14-32(15-21(20)13-31)26(34)19-7-10-23-24(11-19)29-30-28-23/h1-11,20-21H,12-15H2,(H,28,29,30)
InChIKeyInChI1.06JLMNCPWXRMABPO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILESCACTVS3.385Clc1ccc(cc1)c2ccc(cc2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6

250835

PDB entries from 2026-03-18

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