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7XD

Summary
Name:1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
Formula:C27 H22 N4 O2
Formal charge:0
Formula weight:434.489 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.61-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)
InChIKeyInChI1.03MYWMHTLQFNYXPC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
SMILESCACTVS3.385Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4

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PDB entries from 2024-04-24

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