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SummaryGeometryRelated PDB entries

XXZ

Summary
Name:1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE
Synonyms:AR-C120011
Formula:C20 H22 F N5 O
Formal charge:0
Formula weight:367.42 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-{[4-(aminomethyl)phenyl]carbonyl}-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine
OpenEye OEToolkits1.5.0(4-amino-5-fluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)-[4-(aminomethyl)phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1ccc(cc1)CN)N4CCC3(N=C(c2c(cccc2F)N3)N)CC4
SMILES_CANONICALCACTVS3.341NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
SMILESCACTVS3.341NCc1ccc(cc1)C(=O)N2CCC3(CC2)Nc4cccc(F)c4C(=N3)N
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
SMILESOpenEye OEToolkits1.5.0c1cc2c(c(c1)F)C(=NC3(N2)CCN(CC3)C(=O)c4ccc(cc4)CN)N
InChIInChI1.03InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
InChIKeyInChI1.03SFPCNWQWKOUNRT-UHFFFAOYSA-N

220472

PDB entries from 2024-05-29

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