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SummaryGeometryRelated PDB entries

8WH

Summary
Name:3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
Formula:C23 H21 N5 O4
Formal charge:0
Formula weight:431.444 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)
InChIKeyInChI1.03PJYOPNLTNBDQPR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
SMILESCACTVS3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5

222415

数据于2024-07-10公开中

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