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7Z4

Summary
Name:5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
Formula:C26 H20 N6 O4
Formal charge:0
Formula weight:480.475 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits1.7.65-oxidanyl-N-(3-oxidanylideneisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n3(c(c(C(=O)Nc2cc1C(=O)N=Cc1cc2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
InChIInChI1.03InChI=1S/C26H20N6O4/c33-23-21-12-19(10-9-17(21)14-27-23)30-24(34)22-15-29-32(25(22)35)20-8-4-5-16(11-20)13-28-26(36)31-18-6-2-1-3-7-18/h1-12,14-15,35H,13H2,(H,30,34)(H2,28,31,36)
InChIKeyInChI1.03UBLPJURRUDREKS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILESCACTVS3.385Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O

217705

PDB entries from 2024-03-27

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