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

7HK

Summary
Name:methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:C21 H18 N4 O3
Formal charge:0
Formula weight:374.393 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
OpenEye OEToolkits1.7.6methyl 2-[6-oxidanylidene-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
InChIInChI1.03InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
InChIKeyInChI1.03UHXSMHRHMWNZNO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
SMILESCACTVS3.370COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
SMILES_CANONICALOpenEye OEToolkits1.7.6COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4
SMILESOpenEye OEToolkits1.7.6COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon