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SummaryGeometryRelated PDB entries

SX4

Summary
Name:4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
Formula:C18 H18 Br Cl N2 O
Formal charge:0
Formula weight:393.705 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
OpenEye OEToolkits1.5.0(2-amino-5-bromo-phenyl)-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
SMILES_CANONICALCACTVS3.341Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl
SMILESCACTVS3.341Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccccc3Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)Br)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
InChIInChI1.03InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
InChIKeyInChI1.03JEGGWFHNKPRKTO-CQSZACIVSA-N

218853

PDB entries from 2024-04-24

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