data_A3C # _chem_comp.id A3C _chem_comp.name "2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H37 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "13-aza-13,14-dihydrocopalyl diphosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 453.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A3C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3P5P _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 A3C C01 C01 C 0 1 N N N 31.884 -18.988 -10.421 2.168 -2.658 -0.747 C01 A3C 1 A3C O01 O01 O 0 1 N N N 32.101 -19.385 -11.752 2.922 -1.692 -0.011 O01 A3C 2 A3C C02 C02 C 0 1 N N N 30.751 -17.969 -10.288 1.381 -3.539 0.225 C02 A3C 3 A3C P02 P02 P 0 1 N N N 30.868 -19.678 -12.760 3.870 -0.598 -0.715 P02 A3C 4 A3C N03 N03 N 0 1 N N N 30.018 -18.188 -9.062 0.385 -2.721 0.931 N03 A3C 5 A3C O03 O03 O 0 1 N N N 29.685 -20.321 -11.862 4.457 0.401 0.403 O03 A3C 6 A3C P04 P04 P 0 1 N N N 28.196 -20.206 -12.483 5.092 1.880 0.358 P04 A3C 7 A3C O05 O05 O 0 1 N N N 27.213 -20.654 -11.467 5.957 2.134 1.692 O05 A3C 8 A3C O06 O06 O 0 1 N N N 31.280 -20.568 -13.887 3.083 0.174 -1.702 O06 A3C 9 A3C O07 O07 O 0 1 N N N 30.376 -18.392 -13.311 5.086 -1.342 -1.462 O07 A3C 10 A3C O08 O08 O 0 1 N N N 28.016 -20.982 -13.733 5.968 2.005 -0.829 O08 A3C 11 A3C O09 O09 O 0 1 N N N 27.846 -18.776 -12.735 3.910 2.970 0.269 O09 A3C 12 A3C C11 C11 C 0 1 N N N 28.763 -17.499 -9.252 -0.715 -2.341 0.034 C11 A3C 13 A3C C12 C12 C 0 1 N N N 29.016 -15.994 -9.136 -1.595 -1.296 0.722 C12 A3C 14 A3C C13 C13 C 0 1 N N N 29.815 -19.587 -8.762 -0.122 -3.419 2.120 C13 A3C 15 A3C C21 C21 C 0 1 N N S 27.711 -15.196 -9.075 -2.684 -0.830 -0.245 C21 A3C 16 A3C C22 C22 C 0 1 N N N 27.389 -15.068 -7.616 -3.702 -1.936 -0.415 C22 A3C 17 A3C C23 C23 C 0 1 N N N 26.036 -14.454 -7.522 -4.975 -1.638 -1.175 C23 A3C 18 A3C C24 C24 C 0 1 N N N 25.750 -13.209 -8.365 -5.609 -0.371 -0.578 C24 A3C 19 A3C C25 C25 C 0 1 N N S 26.230 -13.351 -9.813 -4.566 0.746 -0.581 C25 A3C 20 A3C C26 C26 C 0 1 N N N 25.906 -12.097 -10.639 -5.199 2.106 -0.360 C26 A3C 21 A3C C27 C27 C 0 1 N N N 26.601 -12.284 -11.989 -4.139 3.207 -0.277 C27 A3C 22 A3C C28 C28 C 0 1 N N N 27.040 -13.725 -12.242 -3.086 2.861 0.772 C28 A3C 23 A3C C29 C29 C 0 1 N N N 28.139 -14.148 -11.270 -2.391 1.559 0.376 C29 A3C 24 A3C C30 C30 C 0 1 N N S 27.670 -13.871 -9.840 -3.399 0.409 0.335 C30 A3C 25 A3C C31 C31 C 0 1 N N N 28.017 -15.336 -6.455 -3.483 -3.130 0.081 C31 A3C 26 A3C C32 C32 C 0 1 N N N 26.408 -10.807 -9.996 -6.093 2.146 0.876 C32 A3C 27 A3C C33 C33 C 0 1 N N N 24.396 -11.974 -10.868 -6.083 2.440 -1.584 C33 A3C 28 A3C C34 C34 C 0 1 N N N 28.797 -13.018 -9.268 -3.845 0.070 1.757 C34 A3C 29 A3C H01 H01 H 0 1 N N N 31.622 -19.878 -9.831 1.476 -2.145 -1.415 H01 A3C 30 A3C H01A H01A H 0 0 N N N 32.809 -18.531 -10.039 2.846 -3.279 -1.332 H01A A3C 31 A3C H02 H02 H 0 1 N N N 31.177 -16.955 -10.278 0.875 -4.329 -0.329 H02 A3C 32 A3C H02A H02A H 0 0 N N N 30.066 -18.077 -11.142 2.065 -3.983 0.948 H02A A3C 33 A3C HO05 HO05 H 0 0 N N N 26.673 -21.346 -11.831 6.370 3.007 1.733 HO05 A3C 34 A3C HO07 HO07 H 0 0 N N N 30.429 -18.412 -14.259 5.646 -1.868 -0.874 HO07 A3C 35 A3C HO09 HO09 H 0 0 N N N 27.583 -18.669 -13.642 3.296 2.945 1.016 HO09 A3C 36 A3C H11 H11 H 0 1 N N N 28.355 -17.733 -10.246 -0.306 -1.924 -0.886 H11 A3C 37 A3C H11A H11A H 0 0 N N N 28.043 -17.817 -8.484 -1.313 -3.222 -0.200 H11A A3C 38 A3C H12 H12 H 0 1 N N N 29.588 -15.804 -8.216 -2.058 -1.735 1.606 H12 A3C 39 A3C H12A H12A H 0 0 N N N 29.588 -15.665 -10.016 -0.984 -0.444 1.018 H12A A3C 40 A3C H13 H13 H 0 1 N N N 29.254 -19.683 -7.821 0.691 -3.559 2.833 H13 A3C 41 A3C H13A H13A H 0 0 N N N 29.247 -20.058 -9.578 -0.910 -2.825 2.581 H13A A3C 42 A3C H13B H13B H 0 0 N N N 30.790 -20.085 -8.659 -0.521 -4.390 1.829 H13B A3C 43 A3C H21 H21 H 0 1 N N N 26.933 -15.743 -9.627 -2.246 -0.577 -1.207 H21 A3C 44 A3C H23 H23 H 0 1 N N N 25.317 -15.223 -7.840 -4.748 -1.469 -2.227 H23 A3C 45 A3C H23A H23A H 0 0 N N N 25.893 -14.164 -6.471 -5.669 -2.471 -1.075 H23A A3C 46 A3C H24 H24 H 0 1 N N N 24.663 -13.038 -8.375 -6.463 -0.098 -1.201 H24 A3C 47 A3C H24A H24A H 0 0 N N N 26.271 -12.354 -7.909 -5.963 -0.586 0.424 H24A A3C 48 A3C H25 H25 H 0 1 N N N 25.662 -14.128 -10.345 -4.145 0.762 -1.619 H25 A3C 49 A3C H27 H27 H 0 1 N N N 25.897 -11.993 -12.783 -3.660 3.317 -1.252 H27 A3C 50 A3C H27A H27A H 0 0 N N N 27.494 -11.642 -12.009 -4.622 4.150 -0.012 H27A A3C 51 A3C H28 H28 H 0 1 N N N 26.173 -14.389 -12.110 -2.339 3.663 0.805 H28 A3C 52 A3C H28A H28A H 0 0 N N N 27.424 -13.805 -13.270 -3.536 2.772 1.756 H28A A3C 53 A3C H29 H29 H 0 1 N N N 28.346 -15.222 -11.390 -1.937 1.679 -0.609 H29 A3C 54 A3C H29A H29A H 0 0 N N N 29.056 -13.576 -11.476 -1.610 1.345 1.107 H29A A3C 55 A3C H31 H31 H 0 1 N N N 27.537 -15.105 -5.516 -2.622 -3.304 0.709 H31 A3C 56 A3C H31A H31A H 0 0 N N N 29.001 -15.782 -6.464 -4.163 -3.940 -0.139 H31A A3C 57 A3C H32 H32 H 0 1 N N N 26.145 -9.951 -10.635 -5.479 2.044 1.772 H32 A3C 58 A3C H32A H32A H 0 0 N N N 25.940 -10.684 -9.008 -6.627 3.096 0.908 H32A A3C 59 A3C H32B H32B H 0 0 N N N 27.501 -10.856 -9.881 -6.810 1.327 0.832 H32B A3C 60 A3C H33 H33 H 0 1 N N N 24.187 -11.071 -11.460 -6.858 1.682 -1.690 H33 A3C 61 A3C H33A H33A H 0 0 N N N 24.034 -12.860 -11.410 -6.546 3.417 -1.441 H33A A3C 62 A3C H33B H33B H 0 0 N N N 23.883 -11.903 -9.898 -5.467 2.458 -2.483 H33B A3C 63 A3C H34 H34 H 0 1 N N N 28.819 -12.046 -9.782 -4.357 0.928 2.192 H34 A3C 64 A3C H34A H34A H 0 0 N N N 28.628 -12.861 -8.193 -4.523 -0.783 1.731 H34A A3C 65 A3C H34B H34B H 0 0 N N N 29.758 -13.533 -9.417 -2.973 -0.178 2.362 H34B A3C 66 # # 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 A3C O01 C01 SING N N 1 A3C C01 C02 SING N N 2 A3C C01 H01 SING N N 3 A3C C01 H01A SING N N 4 A3C P02 O01 SING N N 5 A3C C02 N03 SING N N 6 A3C C02 H02 SING N N 7 A3C C02 H02A SING N N 8 A3C O06 P02 DOUB N N 9 A3C O07 P02 SING N N 10 A3C P02 O03 SING N N 11 A3C C11 N03 SING N N 12 A3C N03 C13 SING N N 13 A3C P04 O03 SING N N 14 A3C O08 P04 DOUB N N 15 A3C O09 P04 SING N N 16 A3C P04 O05 SING N N 17 A3C O05 HO05 SING N N 18 A3C O07 HO07 SING N N 19 A3C O09 HO09 SING N N 20 A3C C11 C12 SING N N 21 A3C C11 H11 SING N N 22 A3C C11 H11A SING N N 23 A3C C12 C21 SING N N 24 A3C C12 H12 SING N N 25 A3C C12 H12A SING N N 26 A3C C13 H13 SING N N 27 A3C C13 H13A SING N N 28 A3C C13 H13B SING N N 29 A3C C30 C21 SING N N 30 A3C C21 C22 SING N N 31 A3C C21 H21 SING N N 32 A3C C22 C23 SING N N 33 A3C C22 C31 DOUB N N 34 A3C C24 C23 SING N N 35 A3C C23 H23 SING N N 36 A3C C23 H23A SING N N 37 A3C C25 C24 SING N N 38 A3C C24 H24 SING N N 39 A3C C24 H24A SING N N 40 A3C C26 C25 SING N N 41 A3C C30 C25 SING N N 42 A3C C25 H25 SING N N 43 A3C C27 C26 SING N N 44 A3C C33 C26 SING N N 45 A3C C26 C32 SING N N 46 A3C C28 C27 SING N N 47 A3C C27 H27 SING N N 48 A3C C27 H27A SING N N 49 A3C C28 C29 SING N N 50 A3C C28 H28 SING N N 51 A3C C28 H28A SING N N 52 A3C C29 C30 SING N N 53 A3C C29 H29 SING N N 54 A3C C29 H29A SING N N 55 A3C C30 C34 SING N N 56 A3C C31 H31 SING N N 57 A3C C31 H31A SING N N 58 A3C C32 H32 SING N N 59 A3C C32 H32A SING N N 60 A3C C32 H32B SING N N 61 A3C C33 H33 SING N N 62 A3C C33 H33A SING N N 63 A3C C33 H33B SING N N 64 A3C C34 H34 SING N N 65 A3C C34 H34A SING N N 66 A3C C34 H34B SING N N 67 # # 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 A3C SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OCCN(C)CCC1C(=C)\CCC2C(CCCC12C)(C)C" A3C SMILES_CANONICAL CACTVS 3.370 "CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C" A3C SMILES CACTVS 3.370 "CN(CCO[P](O)(=O)O[P](O)(O)=O)CC[CH]1C(=C)CC[CH]2C(C)(C)CCC[C]12C" A3C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[N@@](C)CCO[P@](=O)(O)OP(=O)(O)O)(C)C" A3C SMILES "OpenEye OEToolkits" 1.7.0 "CC1(CCCC2(C1CCC(=C)C2CCN(C)CCOP(=O)(O)OP(=O)(O)O)C)C" A3C InChI InChI 1.03 "InChI=1S/C19H37NO7P2/c1-15-7-8-17-18(2,3)10-6-11-19(17,4)16(15)9-12-20(5)13-14-26-29(24,25)27-28(21,22)23/h16-17H,1,6-14H2,2-5H3,(H,24,25)(H2,21,22,23)/t16-,17-,19+/m0/s1" A3C InChIKey InChI 1.03 ZYKKZQANNLZNRN-JENIJYKNSA-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 A3C "SYSTEMATIC NAME" ACDLabs 12.01 "2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen diphosphate" A3C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl-methyl-amino]ethyl phosphono hydrogen 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 A3C "Create component" 2010-10-22 RCSB A3C "Modify descriptor" 2011-06-04 RCSB A3C "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A3C _pdbx_chem_comp_synonyms.name "13-aza-13,14-dihydrocopalyl diphosphate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##