data_LNC # _chem_comp.id LNC _chem_comp.name "(3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE-DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N7 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-LAC-NAD+ _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 765.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNC _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 Y _chem_comp.pdbx_model_coordinates_db_code 5LDH _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 LNC N7N NN7 N 0 1 N N N 14.357 19.694 7.850 -6.179 3.925 -2.349 N7N LNC 1 LNC C7N NC7 C 0 1 N N N 14.453 20.316 6.657 -5.605 2.732 -2.099 C7N LNC 2 LNC O7N NO7 O 0 1 N N N 15.038 19.722 5.762 -4.685 2.343 -2.792 O7N LNC 3 LNC C3N NC3 C 0 1 Y N N 13.878 21.679 6.402 -6.093 1.896 -0.982 C3N LNC 4 LNC C4N NC4 C 0 1 Y N N 14.179 22.325 5.266 -7.152 2.332 -0.176 C4N LNC 5 LNC C5N NC5 C 0 1 Y N N 13.633 23.570 5.069 -7.572 1.512 0.856 C5N LNC 6 LNC CGS CGS C 0 1 N N N 13.950 24.319 3.808 -8.708 1.936 1.751 CGS LNC 7 LNC CBS CBS C 0 1 N N N 15.412 24.073 3.391 -10.031 1.440 1.165 CBS LNC 8 LNC CAS CAS C 0 1 N N S 15.835 22.658 3.751 -11.184 1.871 2.074 CAS LNC 9 LNC OAS OAS O 0 1 N N N 17.025 22.689 4.526 -11.063 1.217 3.339 OAS LNC 10 LNC CS "C S" C 0 1 N N N 16.090 21.857 2.508 -12.496 1.491 1.436 CS LNC 11 LNC O1S O1S O 0 1 N N N 17.279 21.482 2.221 -12.872 2.065 0.283 O1S LNC 12 LNC O2S O2S O 0 1 N N N 15.117 21.548 1.736 -13.208 0.669 1.963 O2S LNC 13 LNC C6N NC6 C 0 1 Y N N 12.810 24.129 6.007 -6.938 0.299 1.057 C6N LNC 14 LNC N1N NN1 N 1 1 Y N N 12.539 23.439 7.133 -5.942 -0.086 0.282 N1N LNC 15 LNC C2N NC2 C 0 1 Y N N 13.033 22.357 7.268 -5.511 0.656 -0.717 C2N LNC 16 LNC C1D NC1* C 0 1 N N R 11.666 23.974 8.181 -5.302 -1.380 0.536 C1D LNC 17 LNC O4D NO4* O 0 1 N N N 10.337 23.526 7.963 -3.881 -1.293 0.295 O4D LNC 18 LNC C4D NC4* C 0 1 N N R 9.431 24.385 8.712 -3.447 -2.654 0.084 C4D LNC 19 LNC C5D NC5* C 0 1 N N N 8.105 24.458 7.980 -2.114 -2.678 -0.665 C5D LNC 20 LNC O5D NO5* O 0 1 N N N 8.132 25.531 7.019 -1.091 -2.121 0.163 O5D LNC 21 LNC PN NP P 0 1 N N S 6.752 26.052 6.399 0.277 -2.178 -0.684 PN LNC 22 LNC O1N NO1 O 0 1 N N N 6.870 27.488 6.063 0.683 -3.713 -0.945 O1N LNC 23 LNC O2N NO2 O 0 1 N N N 6.335 25.159 5.295 0.083 -1.491 -1.980 O2N LNC 24 LNC O3 O3 O 0 1 N N N 5.759 25.870 7.640 1.449 -1.445 0.141 O3 LNC 25 LNC PA AP P 0 1 N N N 5.316 27.383 7.914 2.597 -1.062 -0.921 PA LNC 26 LNC O1A AO1 O -1 1 N N N 6.472 28.156 8.423 3.378 -2.335 -1.316 O1A LNC 27 LNC O2A AO2 O 0 1 N N N 4.646 27.931 6.714 1.948 -0.446 -2.181 O2A LNC 28 LNC O5B AO5* O 0 1 N N N 4.244 27.188 9.086 3.606 0.004 -0.261 O5B LNC 29 LNC C5B AC5* C 0 1 N N N 2.850 27.068 8.744 4.525 0.391 -1.284 C5B LNC 30 LNC C4B AC4* C 0 1 N N R 2.029 26.823 9.994 5.518 1.410 -0.719 C4B LNC 31 LNC O4B AO4* O 0 1 N N N 2.869 26.986 11.173 6.352 0.782 0.269 O4B LNC 32 LNC C1B AC1* C 0 1 N N R 2.071 27.396 12.273 7.654 1.398 0.174 C1B LNC 33 LNC C2B AC2* C 0 1 N N R 0.661 27.665 11.755 7.866 1.560 -1.353 C2B LNC 34 LNC O2B AO2* O 0 1 N N N -0.104 26.503 12.022 8.784 2.620 -1.631 O2B LNC 35 LNC C3B AC3* C 0 1 N N S 0.899 27.820 10.254 6.440 1.922 -1.843 C3B LNC 36 LNC O3B AO3* O 0 1 N N N -0.247 27.531 9.472 6.308 3.336 -2.001 O3B LNC 37 LNC N9A AN9 N 0 1 Y N N 2.714 28.590 12.888 8.681 0.526 0.751 N9A LNC 38 LNC C8A AC8 C 0 1 Y N N 3.178 29.716 12.272 8.601 -0.827 0.896 C8A LNC 39 LNC N7A AN7 N 0 1 Y N N 3.690 30.586 13.086 9.690 -1.280 1.445 N7A LNC 40 LNC C5A AC5 C 0 1 Y N N 3.558 29.995 14.335 10.536 -0.250 1.685 C5A LNC 41 LNC C6A AC6 C 0 1 Y N N 3.910 30.407 15.642 11.820 -0.136 2.244 C6A LNC 42 LNC N6A AN6 N 0 1 N N N 4.502 31.580 15.909 12.498 -1.254 2.697 N6A LNC 43 LNC N1A AN1 N 0 1 Y N N 3.631 29.568 16.656 12.370 1.072 2.328 N1A LNC 44 LNC C2A AC2 C 0 1 Y N N 3.043 28.404 16.384 11.731 2.145 1.898 C2A LNC 45 LNC N3A AN3 N 0 1 Y N N 2.670 27.913 15.222 10.528 2.085 1.367 N3A LNC 46 LNC C4A AC4 C 0 1 Y N N 2.961 28.773 14.224 9.901 0.921 1.238 C4A LNC 47 LNC C3D NC3* C 0 1 N N S 10.228 25.670 8.938 -4.561 -3.295 -0.774 C3D LNC 48 LNC O3D NO3* O 0 1 N N N 10.566 25.764 10.311 -4.775 -4.652 -0.383 O3D LNC 49 LNC C2D NC2* C 0 1 N N R 11.518 25.491 8.139 -5.811 -2.438 -0.468 C2D LNC 50 LNC O2D NO2* O 0 1 N N N 12.642 26.169 8.674 -6.838 -3.241 0.118 O2D LNC 51 LNC HN71 1HN7 H 0 0 N N N 14.747 18.767 8.023 -5.858 4.474 -3.082 HN71 LNC 52 LNC HN72 2HN7 H 0 0 N N N 13.869 20.189 8.596 -6.915 4.234 -1.798 HN72 LNC 53 LNC H4 H4 H 0 1 N N N 14.846 21.852 4.525 -7.629 3.284 -0.356 H4 LNC 54 LNC HGS1 1HGS H 0 0 N N N 13.236 24.071 2.987 -8.567 1.508 2.744 HGS1 LNC 55 LNC HGS2 2HGS H 0 0 N N N 13.722 25.406 3.902 -8.727 3.023 1.824 HGS2 LNC 56 LNC HBS1 1HBS H 0 0 N N N 15.578 24.294 2.310 -10.172 1.869 0.173 HBS1 LNC 57 LNC HBS2 2HBS H 0 0 N N N 16.101 24.835 3.824 -10.012 0.353 1.092 HBS2 LNC 58 LNC HAS HAS H 0 1 N N N 15.012 22.185 4.337 -11.150 2.951 2.218 HAS LNC 59 LNC H1 H1 H 0 1 N N N 17.289 21.804 4.751 -11.098 0.266 3.167 H1 LNC 60 LNC H2S H2S H 0 1 N N N 15.278 21.040 0.949 ? ? ? H2S LNC 61 LNC H6 H6 H 0 1 N N N 12.368 25.128 5.856 -7.264 -0.343 1.862 H6 LNC 62 LNC H2 H2 H 0 1 N N N 12.691 21.964 8.240 -4.693 0.306 -1.329 H2 LNC 63 LNC "H1'" H1* H 0 1 N N N 12.132 23.639 9.136 -5.495 -1.703 1.559 "H1'" LNC 64 LNC "H4'" H4* H 0 1 N N N 9.111 24.030 9.719 -3.355 -3.175 1.037 "H4'" LNC 65 LNC "H5'1" 1H5* H 0 0 N N N 7.831 23.483 7.511 -1.857 -3.707 -0.918 "H5'1" LNC 66 LNC "H5'2" 2H5* H 0 0 N N N 7.243 24.547 8.682 -2.200 -2.091 -1.580 "H5'2" LNC 67 LNC HO1 HO1 H 0 1 N N N 6.050 27.797 5.694 0.800 -4.123 -0.077 HO1 LNC 68 LNC H11 1H1 H 0 1 N N N 2.483 27.950 8.169 5.067 -0.486 -1.637 H11 LNC 69 LNC H12 2H1 H 0 1 N N N 2.675 26.285 7.969 3.978 0.839 -2.114 H12 LNC 70 LNC H5 H5 H 0 1 N N N 1.611 25.803 9.823 4.978 2.245 -0.273 H5 LNC 71 LNC H7 H7 H 0 1 N N N 1.991 26.616 13.066 7.657 2.370 0.667 H7 LNC 72 LNC "H2'" H2* H 0 1 N N N 0.133 28.540 12.199 8.207 0.626 -1.800 "H2'" LNC 73 LNC H8 H8 H 0 1 N N N -0.981 26.670 11.699 8.872 2.668 -2.593 H8 LNC 74 LNC "H3'" H3* H 0 1 N N N 1.146 28.869 9.968 6.217 1.412 -2.780 "H3'" LNC 75 LNC H9 H9 H 0 1 N N N -0.949 28.150 9.633 6.951 3.603 -2.672 H9 LNC 76 LNC H10 H10 H 0 1 N N N 3.141 29.910 11.186 7.757 -1.433 0.600 H10 LNC 77 LNC HN61 1HN6 H 0 0 N N N 4.755 31.877 16.851 12.086 -2.130 2.631 HN61 LNC 78 LNC HN62 2HN6 H 0 0 N N N 3.918 32.313 15.506 13.384 -1.163 3.081 HN62 LNC 79 LNC H111 H11 H 0 0 N N N 2.834 27.750 17.247 12.214 3.107 1.985 H111 LNC 80 LNC H122 H12 H 0 0 N N N 9.656 26.577 8.634 -4.307 -3.238 -1.833 H122 LNC 81 LNC H13 H13 H 0 1 N N N 11.061 26.562 10.451 -5.478 -4.999 -0.951 H13 LNC 82 LNC H14 H14 H 0 1 N N N 11.467 25.931 7.115 -6.176 -1.957 -1.376 H14 LNC 83 LNC H15 H15 H 0 1 N N N 12.549 27.114 8.647 -7.069 -3.918 -0.532 H15 LNC 84 # # 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 LNC N7N C7N SING N N 1 LNC N7N HN71 SING N N 2 LNC N7N HN72 SING N N 3 LNC C7N O7N DOUB N N 4 LNC C7N C3N SING N N 5 LNC C3N C4N DOUB Y N 6 LNC C3N C2N SING Y N 7 LNC C4N C5N SING Y N 8 LNC C4N H4 SING N N 9 LNC C5N CGS SING N N 10 LNC C5N C6N DOUB Y N 11 LNC CGS CBS SING N N 12 LNC CGS HGS1 SING N N 13 LNC CGS HGS2 SING N N 14 LNC CBS CAS SING N N 15 LNC CBS HBS1 SING N N 16 LNC CBS HBS2 SING N N 17 LNC CAS OAS SING N N 18 LNC CAS CS SING N N 19 LNC CAS HAS SING N N 20 LNC OAS H1 SING N N 21 LNC CS O1S DOUB N N 22 LNC CS O2S SING N N 23 LNC O2S H2S SING N N 24 LNC C6N N1N SING Y N 25 LNC C6N H6 SING N N 26 LNC N1N C2N DOUB Y N 27 LNC N1N C1D SING N N 28 LNC C2N H2 SING N N 29 LNC C1D O4D SING N N 30 LNC C1D C2D SING N N 31 LNC C1D "H1'" SING N N 32 LNC O4D C4D SING N N 33 LNC C4D C5D SING N N 34 LNC C4D C3D SING N N 35 LNC C4D "H4'" SING N N 36 LNC C5D O5D SING N N 37 LNC C5D "H5'1" SING N N 38 LNC C5D "H5'2" SING N N 39 LNC O5D PN SING N N 40 LNC PN O1N SING N N 41 LNC PN O2N DOUB N N 42 LNC PN O3 SING N N 43 LNC O1N HO1 SING N N 44 LNC O3 PA SING N N 45 LNC PA O1A SING N N 46 LNC PA O2A DOUB N N 47 LNC PA O5B SING N N 48 LNC O5B C5B SING N N 49 LNC C5B C4B SING N N 50 LNC C5B H11 SING N N 51 LNC C5B H12 SING N N 52 LNC C4B O4B SING N N 53 LNC C4B C3B SING N N 54 LNC C4B H5 SING N N 55 LNC O4B C1B SING N N 56 LNC C1B C2B SING N N 57 LNC C1B N9A SING N N 58 LNC C1B H7 SING N N 59 LNC C2B O2B SING N N 60 LNC C2B C3B SING N N 61 LNC C2B "H2'" SING N N 62 LNC O2B H8 SING N N 63 LNC C3B O3B SING N N 64 LNC C3B "H3'" SING N N 65 LNC O3B H9 SING N N 66 LNC N9A C8A SING Y N 67 LNC N9A C4A SING Y N 68 LNC C8A N7A DOUB Y N 69 LNC C8A H10 SING N N 70 LNC N7A C5A SING Y N 71 LNC C5A C6A SING Y N 72 LNC C5A C4A DOUB Y N 73 LNC C6A N6A SING N N 74 LNC C6A N1A DOUB Y N 75 LNC N6A HN61 SING N N 76 LNC N6A HN62 SING N N 77 LNC N1A C2A SING Y N 78 LNC C2A N3A DOUB Y N 79 LNC C2A H111 SING N N 80 LNC N3A C4A SING Y N 81 LNC C3D O3D SING N N 82 LNC C3D C2D SING N N 83 LNC C3D H122 SING N N 84 LNC O3D H13 SING N N 85 LNC C2D O2D SING N N 86 LNC C2D H14 SING N N 87 LNC O2D H15 SING N N 88 # # 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 LNC SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1cc(CC[C@H](O)C(O)=O)c[n+](c1)[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" LNC SMILES CACTVS 3.341 "NC(=O)c1cc(CC[CH](O)C(O)=O)c[n+](c1)[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" LNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c[n+](cc1C(=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)CC[C@@H](C(=O)O)O" LNC SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CCC(C(=O)O)O" LNC InChI InChI 1.03 "InChI=1S/C25H33N7O17P2/c26-20-15-22(29-8-28-20)32(9-30-15)24-19(37)17(35)14(48-24)7-46-51(43,44)49-50(41,42)45-6-13-16(34)18(36)23(47-13)31-4-10(1-2-12(33)25(39)40)3-11(5-31)21(27)38/h3-5,8-9,12-14,16-19,23-24,33-37H,1-2,6-7H2,(H6-,26,27,28,29,38,39,40,41,42,43,44)/t12-,13+,14+,16+,17+,18+,19+,23+,24+/m0/s1" LNC InChIKey InChI 1.03 PLMTVPOYALSQOL-AMUFZZJCSA-N # _pdbx_chem_comp_identifier.comp_id LNC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.5.0 _pdbx_chem_comp_identifier.identifier "[[(2R,3S,4R,5R)-5-[3-aminocarbonyl-5-[(3S)-3,4-dihydroxy-4-oxo-butyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNC "Create component" 2003-04-25 RCSB LNC "Modify descriptor" 2011-06-04 RCSB LNC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LNC _pdbx_chem_comp_synonyms.name S-LAC-NAD+ _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##