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SummaryGeometryRelated PDB entries

79V

Summary
Name:(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
Synonyms:BRD4592
Formula:C17 H15 F N2 O
Formal charge:0
Formula weight:282.312 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile
OpenEye OEToolkits2.0.6(2~{R},3~{S},4~{R})-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O
InChIInChI1.03InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKeyInChI1.03RECLLIAWOQFAMC-ULQDDVLXSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F
SMILESCACTVS3.385OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F

223790

PDB entries from 2024-08-14

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