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BPL

Summary
Name:1-BENZO[A]PYREN-6-YL-3-METHYL-UREA
Synonyms:6-[3-METHYLUREAYL]-BENZO[A]PYRENE
Formula:C22 H16 N2 O
Formal charge:0
Formula weight:324.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-benzo[pqr]tetraphen-6-yl-3-methylurea
OpenEye OEToolkits1.5.01-benzo[b]pyren-6-yl-3-methyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC)Nc4c5c(c1ccc3c2c1c4ccc2ccc3)cccc5
SMILES_CANONICALCACTVS3.341CNC(=O)Nc1c2ccccc2c3ccc4cccc5ccc1c3c45
SMILESCACTVS3.341CNC(=O)Nc1c2ccccc2c3ccc4cccc5ccc1c3c45
SMILES_CANONICALOpenEye OEToolkits1.5.0CNC(=O)Nc1c2ccccc2c3ccc4cccc5c4c3c1cc5
SMILESOpenEye OEToolkits1.5.0CNC(=O)Nc1c2ccccc2c3ccc4cccc5c4c3c1cc5
InChIInChI1.03InChI=1S/C22H16N2O/c1-23-22(25)24-21-17-8-3-2-7-15(17)16-11-9-13-5-4-6-14-10-12-18(21)20(16)19(13)14/h2-12H,1H3,(H2,23,24,25)
InChIKeyInChI1.03BRZOCLVBOXAQBG-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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