data_RNH # _chem_comp.id RNH _chem_comp.name "(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H32 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-heptylpantothenamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 316.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNH _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 3SMS _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 RNH CAA CAA C 0 1 N N N 36.025 8.325 -16.573 8.321 0.125 -0.282 CAA RNH 1 RNH CAB CAB C 0 1 N N N 33.517 14.929 -5.343 -4.420 1.765 0.951 CAB RNH 2 RNH CAC CAC C 0 1 N N N 31.637 15.186 -6.957 -6.872 1.305 0.816 CAC RNH 3 RNH OAD OAD O 0 1 N N N 34.641 10.524 -10.285 0.927 -1.425 -0.960 OAD RNH 4 RNH OAE OAE O 0 1 N N N 33.732 12.126 -6.587 -3.949 -1.928 -0.688 OAE RNH 5 RNH OAG OAG O 0 1 N N N 30.382 12.853 -5.621 -6.312 -1.411 0.299 OAG RNH 6 RNH CAJ CAJ C 0 1 N N N 34.861 9.014 -15.841 7.011 0.542 0.389 CAJ RNH 7 RNH CAK CAK C 0 1 N N N 35.349 9.922 -14.701 5.842 -0.190 -0.275 CAK RNH 8 RNH CAL CAL C 0 1 N N N 34.186 10.681 -13.977 4.532 0.227 0.397 CAL RNH 9 RNH CAM CAM C 0 1 N N N 33.547 9.821 -12.861 3.364 -0.505 -0.268 CAM RNH 10 RNH CAN CAN C 0 1 N N N 32.206 10.840 -8.526 -1.519 -0.948 -0.051 CAN RNH 11 RNH CAO CAO C 0 1 N N N 32.674 11.722 -9.669 -0.350 -0.217 0.614 CAO RNH 12 RNH CAP CAP C 0 1 N N N 31.164 15.292 -4.511 -5.424 0.961 -1.191 CAP RNH 13 RNH NAQ NAQ N 0 1 N N N 32.910 10.637 -11.800 2.109 -0.106 0.375 NAQ RNH 14 RNH NAR NAR N 0 1 N N N 31.688 11.706 -7.479 -2.773 -0.549 0.592 NAR RNH 15 RNH OAS OAS O 0 1 N N N 31.226 14.596 -3.189 -5.655 2.313 -1.590 OAS RNH 16 RNH CAT CAT C 0 1 N N N 33.517 10.912 -10.631 0.940 -0.627 -0.047 CAT RNH 17 RNH CAU CAU C 0 1 N N N 32.508 12.285 -6.593 -3.942 -1.070 0.169 CAU RNH 18 RNH CAV CAV C 0 1 N N R 31.799 13.104 -5.514 -5.241 -0.587 0.762 CAV RNH 19 RNH CAW CAW C 0 1 N N N 32.043 14.621 -5.596 -5.489 0.861 0.335 CAW RNH 20 RNH CAY CAY C 0 1 N N N 35.512 7.483 -17.751 9.489 0.857 0.382 CAY RNH 21 RNH CAZ CAZ C 0 1 N N N 36.683 6.976 -18.621 10.799 0.440 -0.289 CAZ RNH 22 RNH HAA HAA H 0 1 N N N 36.712 9.094 -16.955 8.458 -0.951 -0.175 HAA RNH 23 RNH HAAA HAAA H 0 0 N N N 36.553 7.668 -15.866 8.285 0.384 -1.340 HAAA RNH 24 RNH HAB HAB H 0 1 N N N 33.814 14.524 -4.364 -4.389 1.609 2.029 HAB RNH 25 RNH HABA HABA H 0 0 N N N 34.129 14.467 -6.132 -3.447 1.523 0.521 HABA RNH 26 RNH HABB HABB H 0 0 N N N 33.670 16.018 -5.351 -4.660 2.808 0.741 HABB RNH 27 RNH HAC HAC H 0 1 N N N 30.575 14.967 -7.144 -7.073 2.316 0.460 HAC RNH 28 RNH HACA HACA H 0 0 N N N 31.793 16.275 -6.963 -7.628 0.624 0.426 HACA RNH 29 RNH HACB HACB H 0 0 N N N 32.251 14.723 -7.744 -6.898 1.292 1.906 HACB RNH 30 RNH HOAG HOAG H 0 0 N N N 29.920 13.353 -4.958 -6.420 -1.412 -0.663 HOAG RNH 31 RNH HAJ HAJ H 0 1 N N N 34.306 9.628 -16.565 7.047 0.283 1.448 HAJ RNH 32 RNH HAJA HAJA H 0 0 N N N 34.206 8.239 -15.416 6.873 1.618 0.283 HAJA RNH 33 RNH HAK HAK H 0 1 N N N 35.866 9.296 -13.959 5.806 0.069 -1.333 HAK RNH 34 RNH HAKA HAKA H 0 0 N N N 36.036 10.669 -15.125 5.979 -1.266 -0.168 HAKA RNH 35 RNH HAL HAL H 0 1 N N N 34.590 11.600 -13.527 4.568 -0.032 1.455 HAL RNH 36 RNH HALA HALA H 0 0 N N N 33.412 10.930 -14.718 4.395 1.303 0.290 HALA RNH 37 RNH HAM HAM H 0 1 N N N 32.777 9.180 -13.315 3.328 -0.246 -1.326 HAM RNH 38 RNH HAMA HAMA H 0 0 N N N 34.336 9.209 -12.400 3.501 -1.581 -0.161 HAMA RNH 39 RNH HAN HAN H 0 1 N N N 31.417 10.158 -8.875 -1.555 -0.690 -1.109 HAN RNH 40 RNH HANA HANA H 0 0 N N N 33.047 10.245 -8.141 -1.382 -2.024 0.056 HANA RNH 41 RNH HAO HAO H 0 1 N N N 31.799 12.124 -10.201 -0.488 0.859 0.507 HAO RNH 42 RNH HAOA HAOA H 0 0 N N N 33.275 12.551 -9.267 -0.315 -0.475 1.672 HAOA RNH 43 RNH HAP HAP H 0 1 N N N 30.120 15.280 -4.858 -6.186 0.317 -1.630 HAP RNH 44 RNH HAPA HAPA H 0 0 N N N 31.516 16.325 -4.373 -4.439 0.644 -1.534 HAPA RNH 45 RNH HNAQ HNAQ H 0 0 N N N 31.991 10.998 -11.960 2.120 0.533 1.105 HNAQ RNH 46 RNH HNAR HNAR H 0 0 N N N 30.704 11.872 -7.420 -2.763 0.089 1.322 HNAR RNH 47 RNH HOAS HOAS H 0 0 N N N 30.670 15.049 -2.566 -5.629 2.451 -2.547 HOAS RNH 48 RNH HAV HAV H 0 1 N N N 32.216 12.784 -4.548 -5.186 -0.640 1.850 HAV RNH 49 RNH HAY HAY H 0 1 N N N 34.958 6.618 -17.357 9.352 1.933 0.275 HAY RNH 50 RNH HAYA HAYA H 0 0 N N N 34.848 8.103 -18.371 9.525 0.598 1.441 HAYA RNH 51 RNH HAZ HAZ H 0 1 N N N 36.288 6.377 -19.455 10.936 -0.636 -0.182 HAZ RNH 52 RNH HAZA HAZA H 0 0 N N N 37.243 7.835 -19.019 10.764 0.699 -1.347 HAZA RNH 53 RNH HAZB HAZB H 0 0 N N N 37.352 6.354 -18.008 11.632 0.961 0.184 HAZB RNH 54 # # 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 RNH CAA CAJ SING N N 1 RNH CAA CAY SING N N 2 RNH CAB CAW SING N N 3 RNH CAC CAW SING N N 4 RNH OAD CAT DOUB N N 5 RNH OAE CAU DOUB N N 6 RNH OAG CAV SING N N 7 RNH CAJ CAK SING N N 8 RNH CAK CAL SING N N 9 RNH CAL CAM SING N N 10 RNH CAM NAQ SING N N 11 RNH CAN CAO SING N N 12 RNH CAN NAR SING N N 13 RNH CAO CAT SING N N 14 RNH CAP OAS SING N N 15 RNH CAP CAW SING N N 16 RNH NAQ CAT SING N N 17 RNH NAR CAU SING N N 18 RNH CAU CAV SING N N 19 RNH CAV CAW SING N N 20 RNH CAY CAZ SING N N 21 RNH CAA HAA SING N N 22 RNH CAA HAAA SING N N 23 RNH CAB HAB SING N N 24 RNH CAB HABA SING N N 25 RNH CAB HABB SING N N 26 RNH CAC HAC SING N N 27 RNH CAC HACA SING N N 28 RNH CAC HACB SING N N 29 RNH OAG HOAG SING N N 30 RNH CAJ HAJ SING N N 31 RNH CAJ HAJA SING N N 32 RNH CAK HAK SING N N 33 RNH CAK HAKA SING N N 34 RNH CAL HAL SING N N 35 RNH CAL HALA SING N N 36 RNH CAM HAM SING N N 37 RNH CAM HAMA SING N N 38 RNH CAN HAN SING N N 39 RNH CAN HANA SING N N 40 RNH CAO HAO SING N N 41 RNH CAO HAOA SING N N 42 RNH CAP HAP SING N N 43 RNH CAP HAPA SING N N 44 RNH NAQ HNAQ SING N N 45 RNH NAR HNAR SING N N 46 RNH OAS HOAS SING N N 47 RNH CAV HAV SING N N 48 RNH CAY HAY SING N N 49 RNH CAY HAYA SING N N 50 RNH CAZ HAZ SING N N 51 RNH CAZ HAZA SING N N 52 RNH CAZ HAZB SING N N 53 # # 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 RNH SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO" RNH InChI InChI 1.03 "InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-/m0/s1" RNH InChIKey InChI 1.03 HHAVGBXLGVYXFF-AWEZNQCLSA-N RNH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO" RNH SMILES CACTVS 3.370 "CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO" RNH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O" RNH SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)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 RNH "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide" RNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-N-[3-(heptylamino)-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RNH "Create component" 2011-07-05 RCSB RNH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RNH _pdbx_chem_comp_synonyms.name N-heptylpantothenamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##