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SummaryGeometryRelated PDB entries

804

Summary
Name:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
Synonyms:DB1804
Formula:C28 H27 N5
Formal charge:0
Formula weight:433.547 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
OpenEye OEToolkits1.7.26-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]phenyl]-1H-indole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6
InChIInChI1.03InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)
InChIKeyInChI1.03VZIHOYLEOYSFAG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6
SMILESCACTVS3.370C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6
SMILES_CANONICALOpenEye OEToolkits1.7.2c1cc(ccc1c2ccc(cc2)C3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6
SMILESOpenEye OEToolkits1.7.2c1cc(ccc1c2ccc(cc2)C3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6

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PDB entries from 2024-07-10

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