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SummaryGeometryRelated PDB entries

DOF

Summary
Name:(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
Formula:C23 H33 N5 O10
Formal charge:0
Formula weight:539.536 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid
OpenEye OEToolkits1.5.02-[(1S,2S,4S,7S,10R)-4,7,10-tris(carboxymethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O
SMILES_CANONICALCACTVS3.341OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
SMILESCACTVS3.341OC(=O)CN1CCN(CCN(CC(O)=O)[CH](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C[C@H]2C[N@](CC[N@](CC[N@](CC[N@]2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1
InChIKeyInChI1.03SQWOBSHRAUJBNP-IBGZPJMESA-N

222415

PDB entries from 2024-07-10

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