data_PN4 # _chem_comp.id PN4 _chem_comp.name "(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-Pentylpantothenamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _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 288.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PN4 _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 4F7W _chem_comp.pdbx_subcomponent_list "PAF BAL AML" _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 PN4 CAU CAU C 0 1 N N N -41.755 -39.760 -50.262 2.901 -1.090 -0.145 C1 PAF 1 PN4 OAE OAE O 0 1 N N N -41.291 -40.588 -49.468 2.883 -1.907 0.751 O2 PAF 2 PN4 CAV CAV C 0 1 N N R -41.074 -38.415 -50.365 4.212 -0.677 -0.762 C2 PAF 3 PN4 OAG OAG O 0 1 N N N -39.675 -38.657 -50.192 5.248 -1.551 -0.309 O3 PAF 4 PN4 CAW CAW C 0 1 N N N -41.576 -37.503 -49.175 4.540 0.760 -0.350 C3 PAF 5 PN4 CAC CAC C 0 1 N N N -41.141 -37.999 -47.754 5.934 1.131 -0.859 C4 PAF 6 PN4 CAB CAB C 0 1 N N N -43.102 -37.457 -49.180 3.506 1.712 -0.955 C5 PAF 7 PN4 CAP CAP C 0 1 N N N -41.053 -36.039 -49.379 4.506 0.873 1.175 C6 PAF 8 PN4 OAS OAS O 0 1 N N N -39.709 -35.830 -48.920 4.812 2.214 1.560 O4 PAF 9 PN4 NAR NAR N 0 1 N N N -42.833 -39.922 -51.045 1.747 -0.556 -0.593 N BAL 10 PN4 CAN CAN C 0 1 N N N -43.713 -41.124 -51.028 0.483 -0.882 0.072 CB BAL 11 PN4 CAO CAO C 0 1 N N N -43.478 -42.113 -52.193 -0.664 -0.150 -0.628 CA BAL 12 PN4 CAT CAT C 0 1 N N N -41.988 -42.423 -52.333 -1.965 -0.485 0.055 C BAL 13 PN4 OAD OAD O 0 1 N N N -41.270 -41.746 -53.076 -1.974 -1.235 1.008 O BAL 14 PN4 CAA CAA C 0 1 N N N -42.102 -48.617 -51.235 -9.318 0.507 0.260 C1 AML 15 PN4 CAJ CAJ C 0 1 N N N -40.851 -47.771 -51.560 -7.997 0.847 -0.433 C2 AML 16 PN4 CAK CAK C 0 1 N N N -41.102 -46.275 -51.281 -6.850 0.116 0.266 C3 AML 17 PN4 CAL CAL C 0 1 N N N -39.940 -45.403 -51.768 -5.530 0.456 -0.428 C4 AML 18 PN4 CAM CAM C 0 1 N N N -40.150 -43.870 -51.595 -4.383 -0.276 0.272 C5 AML 19 PN4 NAQ NAQ N 0 1 N N N -41.561 -43.450 -51.589 -3.118 0.049 -0.392 N1 AML 20 PN4 HAV HAV H 0 1 N N N -41.297 -37.933 -51.328 4.137 -0.735 -1.848 H21 PAF 21 PN4 HOAG HOAG H 0 0 N N N -39.546 -39.523 -49.823 5.372 -1.550 0.650 HO31 PAF 22 PN4 HAC HAC H 0 1 N N N -40.043 -38.048 -47.702 5.994 0.936 -1.930 H41 PAF 23 PN4 HACA HACA H 0 0 N N N -41.513 -37.299 -46.992 6.120 2.188 -0.671 H42 PAF 24 PN4 HACB HACB H 0 0 N N N -41.562 -38.998 -47.570 6.682 0.532 -0.338 H43 PAF 25 PN4 HAB HAB H 0 1 N N N -43.456 -37.112 -50.163 2.527 1.509 -0.521 H51 PAF 26 PN4 HABA HABA H 0 0 N N N -43.500 -38.463 -48.979 3.792 2.742 -0.741 H52 PAF 27 PN4 HABB HABB H 0 0 N N N -43.450 -36.763 -48.401 3.463 1.563 -2.034 H53 PAF 28 PN4 HAP HAP H 0 1 N N N -41.092 -35.804 -50.453 3.513 0.608 1.537 H61 PAF 29 PN4 HAPA HAPA H 0 0 N N N -41.716 -35.355 -48.830 5.243 0.194 1.606 H62 PAF 30 PN4 HOAS HOAS H 0 0 N N N -39.458 -34.927 -49.074 4.809 2.360 2.516 HO41 PAF 31 PN4 HNAR HNAR H 0 0 N N N -43.061 -39.186 -51.683 1.754 0.044 -1.355 H BAL 32 PN4 HAN HAN H 0 1 N N N -44.758 -40.784 -51.073 0.312 -1.957 0.021 HB3 BAL 33 PN4 HANA HANA H 0 0 N N N -43.542 -41.661 -50.083 0.530 -0.570 1.115 HB2 BAL 34 PN4 HAO HAO H 0 1 N N N -44.026 -43.046 -51.993 -0.493 0.926 -0.577 HA1 BAL 35 PN4 HAOA HAOA H 0 0 N N N -43.845 -41.666 -53.128 -0.711 -0.461 -1.671 HA2 BAL 36 PN4 HAA HAA H 0 1 N N N -41.893 -49.677 -51.443 -10.135 1.029 -0.238 HC11 AML 37 PN4 HAAA HAAA H 0 0 N N N -42.360 -48.496 -50.173 -9.488 -0.568 0.210 HC12 AML 38 PN4 HAAB HAAB H 0 0 N N N -42.944 -48.280 -51.857 -9.271 0.819 1.304 HC13 AML 39 PN4 HAJ HAJ H 0 1 N N N -40.013 -48.116 -50.937 -8.044 0.536 -1.477 HC21 AML 40 PN4 HAJA HAJA H 0 0 N N N -40.596 -47.900 -52.622 -7.827 1.923 -0.383 HC22 AML 41 PN4 HAK HAK H 0 1 N N N -42.021 -45.965 -51.800 -6.803 0.427 1.310 HC31 AML 42 PN4 HAKA HAKA H 0 0 N N N -41.226 -46.131 -50.198 -7.021 -0.960 0.215 HC32 AML 43 PN4 HAL HAL H 0 1 N N N -39.039 -45.690 -51.205 -5.577 0.144 -1.471 HC41 AML 44 PN4 HALA HALA H 0 0 N N N -39.785 -45.608 -52.838 -5.359 1.531 -0.377 HC42 AML 45 PN4 HAM HAM H 0 1 N N N -39.696 -43.565 -50.641 -4.336 0.035 1.316 HC51 AML 46 PN4 HAMA HAMA H 0 0 N N N -39.641 -43.357 -52.424 -4.553 -1.352 0.221 HC52 AML 47 PN4 HNAQ HNAQ H 0 0 N N N -42.215 -43.943 -51.016 -3.111 0.650 -1.154 HN11 AML 48 # # 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 PN4 CAJ CAA SING N N 1 PN4 CAA HAA SING N N 2 PN4 CAA HAAA SING N N 3 PN4 CAA HAAB SING N N 4 PN4 CAB CAW SING N N 5 PN4 CAB HAB SING N N 6 PN4 CAB HABA SING N N 7 PN4 CAB HABB SING N N 8 PN4 CAW CAC SING N N 9 PN4 CAC HAC SING N N 10 PN4 CAC HACA SING N N 11 PN4 CAC HACB SING N N 12 PN4 OAD CAT DOUB N N 13 PN4 CAU OAE DOUB N N 14 PN4 CAV OAG SING N N 15 PN4 OAG HOAG SING N N 16 PN4 CAJ CAK SING N N 17 PN4 CAJ HAJ SING N N 18 PN4 CAJ HAJA SING N N 19 PN4 CAL CAK SING N N 20 PN4 CAK HAK SING N N 21 PN4 CAK HAKA SING N N 22 PN4 CAL CAM SING N N 23 PN4 CAL HAL SING N N 24 PN4 CAL HALA SING N N 25 PN4 CAM NAQ SING N N 26 PN4 CAM HAM SING N N 27 PN4 CAM HAMA SING N N 28 PN4 CAO CAN SING N N 29 PN4 NAR CAN SING N N 30 PN4 CAN HAN SING N N 31 PN4 CAN HANA SING N N 32 PN4 CAT CAO SING N N 33 PN4 CAO HAO SING N N 34 PN4 CAO HAOA SING N N 35 PN4 CAP CAW SING N N 36 PN4 CAP OAS SING N N 37 PN4 CAP HAP SING N N 38 PN4 CAP HAPA SING N N 39 PN4 CAT NAQ SING N N 40 PN4 NAQ HNAQ SING N N 41 PN4 NAR CAU SING N N 42 PN4 NAR HNAR SING N N 43 PN4 OAS HOAS SING N N 44 PN4 CAV CAU SING N N 45 PN4 CAV CAW SING N N 46 PN4 CAV HAV SING N N 47 # # 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 PN4 SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCCCC)C(O)C(C)(C)CO" PN4 InChI InChI 1.03 "InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1" PN4 InChIKey InChI 1.03 HWNKKPMQPCHGBA-LBPRGKRZSA-N PN4 SMILES_CANONICAL CACTVS 3.370 "CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO" PN4 SMILES CACTVS 3.370 "CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO" PN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O" PN4 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCNC(=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 PN4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide" PN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pentylamino)propyl]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 PN4 "Create component" 2012-05-24 RCSB PN4 "Modify synonyms" 2012-08-22 RCSB PN4 "Initial release" 2013-04-10 RCSB PN4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PN4 _pdbx_chem_comp_synonyms.name N-Pentylpantothenamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##