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

W89

Summary
Name:2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
Formula:C27 H26 N4 O3
Formal charge:0
Formula weight:454.52 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H26N4O3/c32-26(21-11-5-4-10-20(21)18-31-14-16-34-17-15-31)30-25-27(33)28-23-13-7-6-12-22(23)24(29-25)19-8-2-1-3-9-19/h1-13,25H,14-18H2,(H,28,33)(H,30,32)/t25-/m1/s1
InChIKeyInChI1.06NBCFKFUKUXVZQS-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385O=C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
SMILESCACTVS3.385O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C2=N[C@@H](C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon