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

NCJ

Summary
Name:3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridine
Synonyms:N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}
Formula:C31 H41 N5 O2
Formal charge:0
Formula weight:515.69 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}
OpenEye OEToolkits1.5.03-[(1S,2R)-2-methylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5
SMILES_CANONICALCACTVS3.341C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2
SMILESCACTVS3.341C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C
SMILESOpenEye OEToolkits1.5.0CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C
InChIInChI1.03InChI=1S/C31H41N5O2/c1-22-7-3-5-15-35(22)17-13-30(37)32-26-11-9-24-19-25-10-12-27(21-29(25)34-28(24)20-26)33-31(38)14-18-36-16-6-4-8-23(36)2/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1
InChIKeyInChI1.03AFTOIBDEHJTNKF-DHIUTWEWSA-N

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon