data_MHZ # _chem_comp.id MHZ _chem_comp.name "5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-13 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 352.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I79 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MHZ N N N 0 1 N N N -21.705 -9.870 9.750 2.351 0.336 -8.438 N MHZ 1 MHZ NA NA N 0 1 N N N -22.184 -9.829 8.426 2.091 -0.441 -7.237 NA MHZ 2 MHZ CB CB C 0 1 N N N -21.054 -9.354 7.475 1.163 0.347 -6.415 CB MHZ 3 MHZ CC CC C 0 1 N N N -20.102 -8.341 8.199 0.845 -0.417 -5.129 CC MHZ 4 MHZ CG CG C 0 1 N N N -18.615 -8.962 8.304 -0.120 0.403 -4.273 CG MHZ 5 MHZ ND ND N 0 1 N N N -17.790 -8.777 6.790 -0.425 -0.330 -3.037 ND MHZ 6 MHZ CE CE C 0 1 N N N -17.598 -10.145 6.227 -1.173 -1.530 -3.433 CE MHZ 7 MHZ "C5'" C5* C 0 1 N N N -16.365 -8.139 7.065 -1.352 0.508 -2.266 "C5'" MHZ 8 MHZ "C4'" C4* C 0 1 N N R -15.640 -7.873 5.761 -1.713 -0.199 -0.959 "C4'" MHZ 9 MHZ "O4'" O4* O 0 1 N N N -16.585 -7.383 4.767 -0.531 -0.394 -0.165 "O4'" MHZ 10 MHZ "C1'" C1* C 0 1 N N R -16.166 -6.115 4.293 -0.926 -0.273 1.217 "C1'" MHZ 11 MHZ N9 N9 N 0 1 Y N N -17.354 -5.296 4.054 0.229 0.043 2.058 N9 MHZ 12 MHZ C4 C4 C 0 1 Y N N -18.427 -5.156 4.901 0.385 -0.283 3.382 C4 MHZ 13 MHZ N3 N3 N 0 1 Y N N -18.594 -5.732 6.104 -0.345 -0.936 4.279 N3 MHZ 14 MHZ C2 C2 C 0 1 Y N N -19.755 -5.365 6.642 0.091 -1.099 5.510 C2 MHZ 15 MHZ N1 N1 N 0 1 Y N N -20.694 -4.548 6.152 1.261 -0.638 5.914 N1 MHZ 16 MHZ C6 C6 C 0 1 Y N N -20.494 -3.982 4.941 2.063 0.022 5.085 C6 MHZ 17 MHZ N6 N6 N 0 1 N N N -21.432 -3.161 4.456 3.287 0.501 5.518 N6 MHZ 18 MHZ C5 C5 C 0 1 Y N N -19.302 -4.294 4.264 1.640 0.222 3.760 C5 MHZ 19 MHZ N7 N7 N 0 1 Y N N -18.793 -3.898 3.034 2.172 0.827 2.672 N7 MHZ 20 MHZ C8 C8 C 0 1 Y N N -17.639 -4.518 2.957 1.345 0.724 1.672 C8 MHZ 21 MHZ "C2'" C2* C 0 1 N N R -15.251 -5.557 5.381 -1.935 0.902 1.203 "C2'" MHZ 22 MHZ "O2'" O2* O 0 1 N N N -14.374 -4.583 4.854 -2.838 0.813 2.307 "O2'" MHZ 23 MHZ "C3'" C3* C 0 1 N N S -14.535 -6.822 5.834 -2.680 0.676 -0.138 "C3'" MHZ 24 MHZ "O3'" O3* O 0 1 N N N -13.493 -7.146 4.919 -3.916 -0.005 0.084 "O3'" MHZ 25 MHZ HN1 1HN H 0 1 N N N -22.447 -10.182 10.375 2.988 -0.205 -9.002 HN1 MHZ 26 MHZ HN2 2HN H 0 1 N N N -21.307 -8.977 10.042 1.481 0.383 -8.946 HN2 MHZ 27 MHZ HNA1 1HNA H 0 0 N N N -23.024 -9.257 8.339 2.961 -0.488 -6.728 HNA1 MHZ 28 MHZ HB1 1HB H 0 1 N N N -20.489 -10.213 7.044 0.242 0.520 -6.972 HB1 MHZ 29 MHZ HB2 2HB H 0 1 N N N -21.463 -8.929 6.528 1.622 1.303 -6.166 HB2 MHZ 30 MHZ HCC1 1HCC H 0 0 N N N -20.103 -7.340 7.707 1.766 -0.590 -4.572 HCC1 MHZ 31 MHZ HCC2 2HCC H 0 0 N N N -20.498 -8.033 9.194 0.386 -1.374 -5.378 HCC2 MHZ 32 MHZ HG1 1HG H 0 1 N N N -18.037 -8.524 9.151 -1.041 0.577 -4.829 HG1 MHZ 33 MHZ HG2 2HG H 0 1 N N N -18.627 -10.022 8.646 0.338 1.360 -4.023 HG2 MHZ 34 MHZ HE1 1HE H 0 1 N N N -17.067 -10.026 5.253 -1.423 -2.112 -2.546 HE1 MHZ 35 MHZ HE2 2HE H 0 1 N N N -17.076 -10.837 6.928 -2.089 -1.236 -3.946 HE2 MHZ 36 MHZ HE3 3HE H 0 1 N N N -18.549 -10.720 6.139 -0.561 -2.135 -4.103 HE3 MHZ 37 MHZ "H5'1" 1H5* H 0 0 N N N -16.436 -7.220 7.693 -0.877 1.464 -2.042 "H5'1" MHZ 38 MHZ "H5'2" 2H5* H 0 0 N N N -15.756 -8.767 7.756 -2.257 0.680 -2.848 "H5'2" MHZ 39 MHZ "H4'" H4* H 0 1 N N N -15.174 -8.852 5.500 -2.178 -1.161 -1.175 "H4'" MHZ 40 MHZ "H1'" H1* H 0 1 N N N -15.609 -6.148 3.327 -1.409 -1.189 1.560 "H1'" MHZ 41 MHZ H2 H2 H 0 1 N N N -19.969 -5.798 7.633 -0.529 -1.631 6.216 H2 MHZ 42 MHZ HN61 1HN6 H 0 0 N N N -21.281 -2.733 3.542 3.568 0.357 6.435 HN61 MHZ 43 MHZ HN62 2HN6 H 0 0 N N N -21.613 -2.425 5.139 3.864 0.982 4.904 HN62 MHZ 44 MHZ H8 H8 H 0 1 N N N -16.986 -4.399 2.075 1.518 1.119 0.681 H8 MHZ 45 MHZ "H2'" H2* H 0 1 N N N -15.769 -5.023 6.211 -1.415 1.860 1.204 "H2'" MHZ 46 MHZ "HO2'" *HO2 H 0 0 N N N -13.804 -4.235 5.530 -3.436 1.570 2.241 "HO2'" MHZ 47 MHZ "H3'" H3* H 0 1 N N N -14.063 -6.735 6.840 -2.855 1.626 -0.643 "H3'" MHZ 48 MHZ "HO3'" *HO3 H 0 0 N N N -12.805 -6.492 4.964 -4.452 0.566 0.651 "HO3'" MHZ 49 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MHZ N NA SING N N 1 MHZ N HN1 SING N N 2 MHZ N HN2 SING N N 3 MHZ NA CB SING N N 4 MHZ NA HNA1 SING N N 5 MHZ CB CC SING N N 6 MHZ CB HB1 SING N N 7 MHZ CB HB2 SING N N 8 MHZ CC CG SING N N 9 MHZ CC HCC1 SING N N 10 MHZ CC HCC2 SING N N 11 MHZ CG ND SING N N 12 MHZ CG HG1 SING N N 13 MHZ CG HG2 SING N N 14 MHZ ND CE SING N N 15 MHZ ND "C5'" SING N N 16 MHZ CE HE1 SING N N 17 MHZ CE HE2 SING N N 18 MHZ CE HE3 SING N N 19 MHZ "C5'" "C4'" SING N N 20 MHZ "C5'" "H5'1" SING N N 21 MHZ "C5'" "H5'2" SING N N 22 MHZ "C4'" "O4'" SING N N 23 MHZ "C4'" "C3'" SING N N 24 MHZ "C4'" "H4'" SING N N 25 MHZ "O4'" "C1'" SING N N 26 MHZ "C1'" N9 SING N N 27 MHZ "C1'" "C2'" SING N N 28 MHZ "C1'" "H1'" SING N N 29 MHZ N9 C4 SING Y N 30 MHZ N9 C8 SING Y N 31 MHZ C4 N3 DOUB Y N 32 MHZ C4 C5 SING Y N 33 MHZ N3 C2 SING Y N 34 MHZ C2 N1 DOUB Y N 35 MHZ C2 H2 SING N N 36 MHZ N1 C6 SING Y N 37 MHZ C6 N6 SING N N 38 MHZ C6 C5 DOUB Y N 39 MHZ N6 HN61 SING N N 40 MHZ N6 HN62 SING N N 41 MHZ C5 N7 SING Y N 42 MHZ N7 C8 DOUB Y N 43 MHZ C8 H8 SING N N 44 MHZ "C2'" "O2'" SING N N 45 MHZ "C2'" "C3'" SING N N 46 MHZ "C2'" "H2'" SING N N 47 MHZ "O2'" "HO2'" SING N N 48 MHZ "C3'" "O3'" SING N N 49 MHZ "C3'" "H3'" SING N N 50 MHZ "O3'" "HO3'" SING N N 51 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MHZ SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCCNN)C)N" MHZ SMILES_CANONICAL CACTVS 3.341 "CN(CCCNN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" MHZ SMILES CACTVS 3.341 "CN(CCCNN)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" MHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@](CCCNN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" MHZ SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCCNN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" MHZ InChI InChI 1.03 "InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1" MHZ InChIKey InChI 1.03 MYNRDUPGBPOWQT-IDTAVKCVSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MHZ "SYSTEMATIC NAME" ACDLabs 10.04 "5'-deoxy-5'-[(3-hydrazinopropyl)(methyl)amino]adenosine" MHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydrazinylpropyl-methyl-amino)methyl]oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MHZ "Create component" 2001-03-13 RCSB MHZ "Modify descriptor" 2011-06-04 RCSB #