Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

H0H

Summary
Name:~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
Formula:C21 H18 N4 O2
Formal charge:0
Formula weight:358.393 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26)
InChIKeyInChI1.03VTTHLQZKGGQAGE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc24)cn1
SMILESCACTVS3.385Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc24)cn1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccccc4
SMILESOpenEye OEToolkits2.0.6Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccccc4

223166

PDB entries from 2024-07-31

PDB statisticsPDBj update infoContact PDBjnumon