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T0T

Summary
Name:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
Formula:C19 H22 N O6 P
Formal charge:0
Formula weight:391.355 Da
Component type:DNA LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits1.7.6[(2R,3S,5R)-5-[4-[(E)-2-(2-aminophenyl)ethenyl]phenyl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O
InChIInChI1.03InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
InChIKeyInChI1.03NAVOUHWZGHPJBG-YOKLGZCWSA-N
SMILES_CANONICALCACTVS3.385Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
SMILESCACTVS3.385Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
SMILESOpenEye OEToolkits1.7.6c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N

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PDB entries from 2024-07-17

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