data_NHO # _chem_comp.id NHO _chem_comp.name NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 N8 O18 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-08-20 _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 809.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHO _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 1Q7G _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 NHO PA PA P 0 1 N N S 71.776 25.441 -13.929 2.690 -0.026 -0.983 PA NHO 1 NHO O1A O1A O 0 1 N N N 72.040 26.876 -14.211 1.905 0.881 -2.057 O1A NHO 2 NHO O2A O2A O 0 1 N N N 71.005 24.881 -15.059 3.278 -1.201 -1.665 O2A NHO 3 NHO "O5'" "O5'" O 0 1 N N N 73.100 24.535 -13.738 3.863 0.843 -0.303 "O5'" NHO 4 NHO "C5'" "C5'" C 0 1 N N N 74.302 25.091 -13.233 4.799 1.153 -1.337 "C5'" NHO 5 NHO "C4'" "C4'" C 0 1 N N R 75.481 24.636 -14.084 5.946 1.982 -0.755 "C4'" NHO 6 NHO "O4'" "O4'" O 0 1 N N N 75.912 23.334 -13.733 6.707 1.184 0.167 "O4'" NHO 7 NHO "C3'" "C3'" C 0 1 N N S 75.237 24.523 -15.585 6.900 2.421 -1.882 "C3'" NHO 8 NHO "O3'" "O3'" O 0 1 N N N 75.457 25.772 -16.256 6.973 3.846 -1.958 "O3'" NHO 9 NHO "C2'" "C2'" C 0 1 N N R 76.197 23.405 -15.999 8.272 1.829 -1.465 "C2'" NHO 10 NHO "O2'" "O2'" O 0 1 N N N 77.119 23.838 -17.000 9.326 2.760 -1.719 "O2'" NHO 11 NHO "C1'" "C1'" C 0 1 N N R 76.887 23.031 -14.707 8.082 1.609 0.057 "C1'" NHO 12 NHO N9A N9A N 0 1 Y N N 77.341 21.627 -14.705 8.986 0.566 0.548 N9A NHO 13 NHO C8A C8A C 0 1 Y N N 76.565 20.519 -14.890 8.713 -0.768 0.623 C8A NHO 14 NHO N7A N7A N 0 1 Y N N 77.310 19.437 -14.806 9.740 -1.405 1.106 N7A NHO 15 NHO C5A C5A C 0 1 Y N N 78.596 19.877 -14.561 10.734 -0.524 1.370 C5A NHO 16 NHO C6A C6A C 0 1 Y N N 79.819 19.129 -14.380 12.036 -0.629 1.887 C6A NHO 17 NHO N6A N6A N 0 1 N N N 79.757 17.773 -14.452 12.555 -1.859 2.254 N6A NHO 18 NHO N1A N1A N 0 1 Y N N 80.977 19.824 -14.143 12.758 0.479 2.016 N1A NHO 19 NHO C2A C2A C 0 1 Y N N 80.929 21.202 -14.091 12.271 1.656 1.669 C2A NHO 20 NHO N3A N3A N 0 1 Y N N 79.842 21.974 -14.249 11.058 1.803 1.180 N3A NHO 21 NHO C4A C4A C 0 1 Y N N 78.650 21.285 -14.490 10.264 0.751 1.010 C4A NHO 22 NHO OPP OPP O 0 1 N N N 70.862 25.079 -12.651 1.663 -0.523 0.153 OPP NHO 23 NHO PN PN P 0 1 N N S 70.792 26.121 -11.439 0.859 -1.775 -0.462 PN NHO 24 NHO O1N O1N O 0 1 N N N 69.530 26.872 -11.663 1.769 -3.100 -0.358 O1N NHO 25 NHO O2N O2N O 0 1 N N N 71.976 27.025 -11.348 0.540 -1.507 -1.882 O2N NHO 26 NHO O5B O5* O 0 1 N N N 70.633 25.169 -10.148 -0.506 -1.995 0.363 O5B NHO 27 NHO C5B C5* C 0 1 N N N 71.722 24.355 -9.732 -1.226 -3.036 -0.299 C5B NHO 28 NHO C4B C4* C 0 1 N N R 71.277 23.472 -8.572 -2.541 -3.296 0.438 C4B NHO 29 NHO O4B O4* O 0 1 N N N 70.510 24.260 -7.647 -3.414 -2.151 0.326 O4B NHO 30 NHO C3B C3* C 0 1 N N S 70.370 22.313 -8.978 -3.317 -4.452 -0.231 C3B NHO 31 NHO O3B O3* O 0 1 N N N 70.866 21.080 -8.438 -3.096 -5.676 0.472 O3B NHO 32 NHO C2B C2* C 0 1 N N R 69.032 22.708 -8.415 -4.799 -4.022 -0.123 C2B NHO 33 NHO O2B O2* O 0 1 N N N 68.221 21.557 -8.166 -5.539 -4.970 0.648 O2B NHO 34 NHO C1B C1* C 0 1 N N R 69.418 23.474 -7.178 -4.740 -2.657 0.597 C1B NHO 35 NHO N1N N1N N 1 1 Y N N 68.318 24.298 -6.582 -5.753 -1.749 0.052 N1N NHO 36 NHO C2N C2N C 0 1 Y N N 67.735 25.333 -7.348 -6.869 -1.559 0.723 C2N NHO 37 NHO C3N C3N C 0 1 Y N N 66.715 26.082 -6.787 -7.853 -0.697 0.236 C3N NHO 38 NHO C7N C7N C 0 1 N N N 66.363 27.419 -7.383 -9.106 -0.484 0.991 C7N NHO 39 NHO O7N O7N O 0 1 N N N 65.460 28.042 -6.841 -9.956 0.270 0.557 O7N NHO 40 NHO N7N N7N N 0 1 N N N 67.026 27.900 -8.470 -9.306 -1.124 2.159 N7N NHO 41 NHO C4N C4N C 0 1 Y N N 65.957 25.540 -5.521 -7.637 -0.047 -0.985 C4N NHO 42 NHO C5N C5N C 0 1 Y N N 66.737 24.450 -4.786 -6.447 -0.281 -1.651 C5N NHO 43 NHO C6N C6N C 0 1 Y N N 67.922 23.968 -5.256 -5.520 -1.146 -1.099 C6N NHO 44 NHO O5R O5R O 0 1 N N N 63.798 24.787 -4.666 -8.517 0.963 -2.973 O5R NHO 45 NHO C5R C5R C 0 1 N N S 64.528 24.978 -5.884 -8.671 0.890 -1.555 C5R NHO 46 NHO C4R C4R C 0 1 N N N 64.324 23.776 -6.866 -8.490 2.262 -0.958 C4R NHO 47 NHO O4R O4R O 0 1 N N N 65.241 23.102 -7.277 -7.994 3.145 -1.615 O4R NHO 48 NHO C3R C3R C 0 1 N N N 62.880 23.455 -7.296 -8.929 2.531 0.458 C3R NHO 49 NHO C2R C2R C 0 1 N N S 62.238 24.377 -8.380 -8.635 3.990 0.814 C2R NHO 50 NHO N1R N1R N 0 1 N N N 63.141 25.489 -8.754 -7.183 4.212 0.808 N1R NHO 51 NHO C1R C1R C 0 1 N N N 60.892 24.923 -7.889 -9.183 4.293 2.185 C1R NHO 52 NHO O1R O1R O 0 1 N N N 60.117 24.373 -7.081 -10.491 4.553 2.341 O1R NHO 53 NHO OR OR O 0 1 N N N 60.616 26.030 -8.390 -8.447 4.302 3.142 OR NHO 54 NHO H1A H1A H 0 1 N N N 72.536 27.236 -13.485 1.538 1.633 -1.573 H1A NHO 55 NHO "H5'1" "1H5'" H 0 0 N N N 74.450 24.857 -12.153 5.196 0.229 -1.757 "H5'1" NHO 56 NHO "H5'2" "2H5'" H 0 0 N N N 74.248 26.202 -13.152 4.300 1.723 -2.120 "H5'2" NHO 57 NHO "H4'" "H4'" H 0 1 N N N 76.216 25.448 -13.876 5.547 2.859 -0.244 "H4'" NHO 58 NHO "H3'" "H3'" H 0 1 N N N 74.184 24.283 -15.861 6.579 2.005 -2.837 "H3'" NHO 59 NHO H3 H3 H 0 1 N N N 75.305 25.702 -17.191 7.628 4.057 -2.637 H3 NHO 60 NHO "H2'" "H2'" H 0 1 N N N 75.674 22.539 -16.466 8.460 0.883 -1.974 "H2'" NHO 61 NHO H2 H2 H 0 1 N N N 77.715 23.144 -17.257 9.393 2.852 -2.679 H2 NHO 62 NHO "H1'" "H1'" H 0 1 N N N 77.837 23.585 -14.522 8.241 2.540 0.602 "H1'" NHO 63 NHO H8A H8A H 0 1 N N N 75.479 20.500 -15.082 7.782 -1.227 0.326 H8A NHO 64 NHO H6A1 1H6A H 0 0 N N N 79.330 17.505 -15.339 12.019 -2.661 2.155 H6A1 NHO 65 NHO H6A2 2H6A H 0 0 N N N 80.620 17.245 -14.324 13.456 -1.919 2.609 H6A2 NHO 66 NHO H2A H2A H 0 1 N N N 81.868 21.749 -13.901 12.892 2.532 1.790 H2A NHO 67 NHO H1N H1N H 0 1 N N N 69.488 27.491 -10.943 1.954 -3.238 0.581 H1N NHO 68 NHO H5A1 1H5* H 0 0 N N N 72.627 24.956 -9.482 -0.626 -3.946 -0.304 H5A1 NHO 69 NHO H5A2 2H5* H 0 0 N N N 72.152 23.763 -10.573 -1.438 -2.736 -1.325 H5A2 NHO 70 NHO H4B H4* H 0 1 N N N 72.218 23.057 -8.141 -2.348 -3.525 1.486 H4B NHO 71 NHO H3B H3* H 0 1 N N N 70.315 22.138 -10.078 -3.023 -4.554 -1.276 H3B NHO 72 NHO H4 H4 H 0 1 N N N 70.302 20.359 -8.691 -3.603 -6.358 0.010 H4 NHO 73 NHO H2B H2* H 0 1 N N N 68.397 23.321 -9.097 -5.238 -3.912 -1.114 H2B NHO 74 NHO H5 H5 H 0 1 N N N 67.376 21.806 -7.810 -5.488 -5.814 0.179 H5 NHO 75 NHO H1B H1* H 0 1 N N N 69.672 22.803 -6.325 -4.885 -2.786 1.669 H1B NHO 76 NHO H2N H2N H 0 1 N N N 68.073 25.554 -8.374 -7.023 -2.072 1.661 H2N NHO 77 NHO H7N1 1H7N H 0 0 N N N 66.788 28.806 -8.874 -8.628 -1.725 2.506 H7N1 NHO 78 NHO H7N2 2H7N H 0 0 N N N 67.779 27.381 -8.922 -10.129 -0.984 2.654 H7N2 NHO 79 NHO H5N H5N H 0 1 N N N 66.420 23.974 -3.843 -6.244 0.207 -2.594 H5N NHO 80 NHO H6N H6N H 0 1 N N N 68.535 23.337 -4.591 -4.591 -1.331 -1.617 H6N NHO 81 NHO H1 H1 H 0 1 N N N 62.938 24.449 -4.885 -7.624 1.295 -3.141 H1 NHO 82 NHO H5R H5R H 0 1 N N N 64.136 25.781 -6.551 -9.668 0.518 -1.316 H5R NHO 83 NHO H3R1 1H3R H 0 0 N N N 62.222 23.427 -6.396 -8.386 1.875 1.138 H3R1 NHO 84 NHO H3R2 2H3R H 0 0 N N N 62.820 22.393 -7.629 -9.999 2.344 0.549 H3R2 NHO 85 NHO H2R H2R H 0 1 N N N 62.067 23.759 -9.292 -9.106 4.645 0.081 H2R NHO 86 NHO H1R1 1H1R H 0 0 N N N 64.054 25.144 -9.051 -6.791 3.589 1.498 H1R1 NHO 87 NHO H1R2 2H1R H 0 0 N N N 62.722 26.091 -9.462 -6.845 3.900 -0.090 H1R2 NHO 88 NHO H1R H1R H 0 1 N N N 59.283 24.711 -6.777 -10.843 4.748 3.221 H1R NHO 89 # 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 NHO PA O1A SING N N 1 NHO PA O2A DOUB N N 2 NHO PA "O5'" SING N N 3 NHO PA OPP SING N N 4 NHO O1A H1A SING N N 5 NHO "O5'" "C5'" SING N N 6 NHO "C5'" "C4'" SING N N 7 NHO "C5'" "H5'1" SING N N 8 NHO "C5'" "H5'2" SING N N 9 NHO "C4'" "O4'" SING N N 10 NHO "C4'" "C3'" SING N N 11 NHO "C4'" "H4'" SING N N 12 NHO "O4'" "C1'" SING N N 13 NHO "C3'" "O3'" SING N N 14 NHO "C3'" "C2'" SING N N 15 NHO "C3'" "H3'" SING N N 16 NHO "O3'" H3 SING N N 17 NHO "C2'" "O2'" SING N N 18 NHO "C2'" "C1'" SING N N 19 NHO "C2'" "H2'" SING N N 20 NHO "O2'" H2 SING N N 21 NHO "C1'" N9A SING N N 22 NHO "C1'" "H1'" SING N N 23 NHO N9A C8A SING Y N 24 NHO N9A C4A SING Y N 25 NHO C8A N7A DOUB Y N 26 NHO C8A H8A SING N N 27 NHO N7A C5A SING Y N 28 NHO C5A C6A DOUB Y N 29 NHO C5A C4A SING Y N 30 NHO C6A N6A SING N N 31 NHO C6A N1A SING Y N 32 NHO N6A H6A1 SING N N 33 NHO N6A H6A2 SING N N 34 NHO N1A C2A DOUB Y N 35 NHO C2A N3A SING Y N 36 NHO C2A H2A SING N N 37 NHO N3A C4A DOUB Y N 38 NHO OPP PN SING N N 39 NHO PN O1N SING N N 40 NHO PN O2N DOUB N N 41 NHO PN O5B SING N N 42 NHO O1N H1N SING N N 43 NHO O5B C5B SING N N 44 NHO C5B C4B SING N N 45 NHO C5B H5A1 SING N N 46 NHO C5B H5A2 SING N N 47 NHO C4B O4B SING N N 48 NHO C4B C3B SING N N 49 NHO C4B H4B SING N N 50 NHO O4B C1B SING N N 51 NHO C3B O3B SING N N 52 NHO C3B C2B SING N N 53 NHO C3B H3B SING N N 54 NHO O3B H4 SING N N 55 NHO C2B O2B SING N N 56 NHO C2B C1B SING N N 57 NHO C2B H2B SING N N 58 NHO O2B H5 SING N N 59 NHO C1B N1N SING N N 60 NHO C1B H1B SING N N 61 NHO N1N C2N DOUB Y N 62 NHO N1N C6N SING Y N 63 NHO C2N C3N SING Y N 64 NHO C2N H2N SING N N 65 NHO C3N C7N SING N N 66 NHO C3N C4N DOUB Y N 67 NHO C7N O7N DOUB N N 68 NHO C7N N7N SING N N 69 NHO N7N H7N1 SING N N 70 NHO N7N H7N2 SING N N 71 NHO C4N C5N SING Y N 72 NHO C4N C5R SING N N 73 NHO C5N C6N DOUB Y N 74 NHO C5N H5N SING N N 75 NHO C6N H6N SING N N 76 NHO O5R C5R SING N N 77 NHO O5R H1 SING N N 78 NHO C5R C4R SING N N 79 NHO C5R H5R SING N N 80 NHO C4R O4R DOUB N N 81 NHO C4R C3R SING N N 82 NHO C3R C2R SING N N 83 NHO C3R H3R1 SING N N 84 NHO C3R H3R2 SING N N 85 NHO C2R N1R SING N N 86 NHO C2R C1R SING N N 87 NHO C2R H2R SING N N 88 NHO N1R H1R1 SING N N 89 NHO N1R H1R2 SING N N 90 NHO C1R O1R SING N N 91 NHO C1R OR DOUB N N 92 NHO O1R H1R SING N N 93 # 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 NHO SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)[C@@H](O)c1cc[n+](cc1C(N)=O)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(O)=O" NHO SMILES CACTVS 3.341 "N[CH](CC(=O)[CH](O)c1cc[n+](cc1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O" NHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[n+](cc(c1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O" NHO SMILES "OpenEye OEToolkits" 1.5.0 "c1c[n+](cc(c1C(C(=O)CC(C(=O)O)N)O)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O" NHO InChI InChI 1.03 ;InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1 ; NHO InChIKey InChI 1.03 RSVNLFPFYXGAGU-GIBQRGJUSA-O # 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 NHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(2S,5S)-2-amino-5-[3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-4-yl]-5-hydroxy-4-oxo-pentanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NHO "Create component" 2003-08-20 RCSB NHO "Modify descriptor" 2011-06-04 RCSB #