data_6PW # _chem_comp.id 6PW _chem_comp.name "1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2016-09-09 _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 411.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PW _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 5K0I _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 6PW O1 O1 O 0 1 N N N 12.436 14.281 34.031 6.141 1.240 -0.674 O1 6PW 1 6PW C7 C1 C 0 1 Y N N 6.740 14.482 20.783 -7.322 0.025 1.088 C7 6PW 2 6PW O2 O2 O 0 1 N N N 13.739 16.910 33.927 6.823 3.098 1.410 O2 6PW 3 6PW C6 C2 C 0 1 Y N N 7.604 15.333 20.111 -7.710 1.194 0.439 C6 6PW 4 6PW C1 C3 C 0 1 Y N N 8.003 14.749 22.809 -5.100 0.269 0.232 C1 6PW 5 6PW N1 N1 N 0 1 N N N 9.300 14.622 26.117 -1.653 0.009 -0.673 N1 6PW 6 6PW C5 C4 C 0 1 Y N N 8.663 15.891 20.759 -6.822 1.907 -0.308 C5 6PW 7 6PW C4 C5 C 0 1 Y N N 10.123 15.842 24.185 -3.281 1.679 -1.265 C4 6PW 8 6PW C3 C6 C 0 1 Y N N 9.968 16.155 22.872 -4.550 2.169 -1.191 C3 6PW 9 6PW C2 C7 C 0 1 Y N N 8.894 15.618 22.129 -5.498 1.458 -0.427 C2 6PW 10 6PW O O3 O 0 1 N N N 8.696 16.305 30.558 2.446 -2.440 -0.480 O 6PW 11 6PW C17 C8 C 0 1 N N N 9.269 15.232 30.391 2.320 -1.341 0.018 C17 6PW 12 6PW N2 N2 N 0 1 N N N 9.815 14.542 31.398 3.411 -0.609 0.318 N2 6PW 13 6PW C18 C9 C 0 1 N N S 10.006 15.114 32.732 4.748 -1.140 0.043 C18 6PW 14 6PW C22 C10 C 0 1 N N N 10.026 14.034 33.812 5.134 -0.831 -1.407 C22 6PW 15 6PW C21 C11 C 0 1 N N N 11.359 13.332 33.942 5.201 0.686 -1.597 C21 6PW 16 6PW C20 C12 C 0 1 N N S 12.524 15.090 32.859 5.806 1.024 0.699 C20 6PW 17 6PW C23 C13 C 0 1 N N N 13.809 15.869 32.964 6.862 1.681 1.590 C23 6PW 18 6PW C19 C14 C 0 1 N N N 11.283 15.955 32.780 5.764 -0.480 0.982 C19 6PW 19 6PW C14 C15 C 0 1 N N S 9.404 14.605 29.019 0.944 -0.795 0.300 C14 6PW 20 6PW C11 C16 C 0 1 N N N 10.566 15.240 28.180 -0.111 -1.816 -0.134 C11 6PW 21 6PW C13 C17 C 0 1 N N N 10.401 16.756 27.975 0.069 -2.136 -1.620 C13 6PW 22 6PW C12 C18 C 0 1 N N N 11.926 15.009 28.851 0.050 -3.097 0.687 C12 6PW 23 6PW C10 C19 C 0 1 N N N 10.592 14.564 26.801 -1.506 -1.232 0.099 C10 6PW 24 6PW C15 C20 C 0 1 N N N 8.061 14.602 28.269 0.739 0.504 -0.484 C15 6PW 25 6PW C16 C21 C 0 1 N N N 8.213 13.988 26.872 -0.681 1.021 -0.241 C16 6PW 26 6PW C C22 C 0 1 Y N N 9.195 14.975 24.788 -2.949 0.496 -0.589 C 6PW 27 6PW C8 C23 C 0 1 Y N N 6.902 14.168 22.115 -6.045 -0.439 0.994 C8 6PW 28 6PW C9 C24 C 0 1 N N N 5.956 13.241 22.833 -5.645 -1.703 1.711 C9 6PW 29 6PW N N3 N 0 1 Y N N 8.168 14.443 24.143 -3.839 -0.164 0.124 N 6PW 30 6PW H1 H1 H 0 1 N N N 5.910 14.050 20.243 -8.043 -0.520 1.679 H1 6PW 31 6PW H2 H2 H 0 1 N N N 14.569 17.371 33.957 7.467 3.581 1.946 H2 6PW 32 6PW H3 H3 H 0 1 N N N 7.436 15.554 19.067 -8.729 1.540 0.529 H3 6PW 33 6PW H4 H4 H 0 1 N N N 9.333 16.548 20.224 -7.135 2.812 -0.807 H4 6PW 34 6PW H5 H5 H 0 1 N N N 10.944 16.252 24.755 -2.532 2.201 -1.842 H5 6PW 35 6PW H6 H6 H 0 1 N N N 10.672 16.820 22.393 -4.823 3.079 -1.705 H6 6PW 36 6PW H7 H7 H 0 1 N N N 10.104 13.599 31.233 3.310 0.270 0.716 H7 6PW 37 6PW H8 H8 H 0 1 N N N 9.160 15.783 32.947 4.752 -2.218 0.202 H8 6PW 38 6PW H9 H9 H 0 1 N N N 9.784 14.503 34.777 6.108 -1.270 -1.625 H9 6PW 39 6PW H10 H10 H 0 1 N N N 9.260 13.283 33.567 4.386 -1.250 -2.080 H10 6PW 40 6PW H11 H11 H 0 1 N N N 11.351 12.711 34.850 4.217 1.119 -1.418 H11 6PW 41 6PW H12 H12 H 0 1 N N N 11.516 12.692 33.061 5.517 0.911 -2.616 H12 6PW 42 6PW H13 H13 H 0 1 N N N 12.567 14.451 31.964 4.830 1.461 0.908 H13 6PW 43 6PW H14 H14 H 0 1 N N N 14.617 15.179 33.249 7.850 1.308 1.320 H14 6PW 44 6PW H15 H15 H 0 1 N N N 14.034 16.312 31.982 6.656 1.441 2.634 H15 6PW 45 6PW H16 H16 H 0 1 N N N 11.337 16.573 31.871 5.466 -0.648 2.016 H16 6PW 46 6PW H17 H17 H 0 1 N N N 11.247 16.607 33.665 6.750 -0.911 0.811 H17 6PW 47 6PW H18 H18 H 0 1 N N N 9.678 13.551 29.176 0.843 -0.598 1.367 H18 6PW 48 6PW H19 H19 H 0 1 N N N 10.380 17.259 28.953 -0.683 -2.862 -1.928 H19 6PW 49 6PW H20 H20 H 0 1 N N N 11.245 17.140 27.384 -0.046 -1.223 -2.204 H20 6PW 50 6PW H21 H21 H 0 1 N N N 9.460 16.953 27.441 1.063 -2.551 -1.784 H21 6PW 51 6PW H22 H22 H 0 1 N N N 11.932 15.485 29.843 -0.080 -2.869 1.745 H22 6PW 52 6PW H23 H23 H 0 1 N N N 12.101 13.929 28.962 -0.701 -3.824 0.378 H23 6PW 53 6PW H24 H24 H 0 1 N N N 12.721 15.447 28.229 1.045 -3.511 0.524 H24 6PW 54 6PW H25 H25 H 0 1 N N N 10.873 13.509 26.932 -1.638 -1.018 1.159 H25 6PW 55 6PW H26 H26 H 0 1 N N N 11.343 15.069 26.176 -2.259 -1.951 -0.223 H26 6PW 56 6PW H27 H27 H 0 1 N N N 7.702 15.637 28.170 1.460 1.249 -0.148 H27 6PW 57 6PW H28 H28 H 0 1 N N N 7.330 14.014 28.843 0.880 0.313 -1.548 H28 6PW 58 6PW H29 H29 H 0 1 N N N 7.271 14.120 26.320 -0.835 1.939 -0.809 H29 6PW 59 6PW H30 H30 H 0 1 N N N 8.430 12.915 26.976 -0.817 1.225 0.821 H30 6PW 60 6PW H31 H31 H 0 1 N N N 6.318 12.206 22.745 -5.809 -2.559 1.056 H31 6PW 61 6PW H32 H32 H 0 1 N N N 5.903 13.522 23.895 -4.590 -1.649 1.981 H32 6PW 62 6PW H33 H33 H 0 1 N N N 4.955 13.318 22.383 -6.246 -1.815 2.613 H33 6PW 63 # 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 6PW C6 C5 DOUB Y N 1 6PW C6 C7 SING Y N 2 6PW C5 C2 SING Y N 3 6PW C7 C8 DOUB Y N 4 6PW C8 C1 SING Y N 5 6PW C8 C9 SING N N 6 6PW C2 C1 DOUB Y N 7 6PW C2 C3 SING Y N 8 6PW C1 N SING Y N 9 6PW C3 C4 DOUB Y N 10 6PW N C DOUB Y N 11 6PW C4 C SING Y N 12 6PW C N1 SING N N 13 6PW N1 C10 SING N N 14 6PW N1 C16 SING N N 15 6PW C10 C11 SING N N 16 6PW C16 C15 SING N N 17 6PW C13 C11 SING N N 18 6PW C11 C12 SING N N 19 6PW C11 C14 SING N N 20 6PW C15 C14 SING N N 21 6PW C14 C17 SING N N 22 6PW C17 O DOUB N N 23 6PW C17 N2 SING N N 24 6PW N2 C18 SING N N 25 6PW C18 C19 SING N N 26 6PW C18 C22 SING N N 27 6PW C19 C20 SING N N 28 6PW C20 C23 SING N N 29 6PW C20 O1 SING N N 30 6PW C23 O2 SING N N 31 6PW C22 C21 SING N N 32 6PW C21 O1 SING N N 33 6PW C7 H1 SING N N 34 6PW O2 H2 SING N N 35 6PW C6 H3 SING N N 36 6PW C5 H4 SING N N 37 6PW C4 H5 SING N N 38 6PW C3 H6 SING N N 39 6PW N2 H7 SING N N 40 6PW C18 H8 SING N N 41 6PW C22 H9 SING N N 42 6PW C22 H10 SING N N 43 6PW C21 H11 SING N N 44 6PW C21 H12 SING N N 45 6PW C20 H13 SING N N 46 6PW C23 H14 SING N N 47 6PW C23 H15 SING N N 48 6PW C19 H16 SING N N 49 6PW C19 H17 SING N N 50 6PW C14 H18 SING N N 51 6PW C13 H19 SING N N 52 6PW C13 H20 SING N N 53 6PW C13 H21 SING N N 54 6PW C12 H22 SING N N 55 6PW C12 H23 SING N N 56 6PW C12 H24 SING N N 57 6PW C10 H25 SING N N 58 6PW C10 H26 SING N N 59 6PW C15 H27 SING N N 60 6PW C15 H28 SING N N 61 6PW C16 H29 SING N N 62 6PW C16 H30 SING N N 63 6PW C9 H31 SING N N 64 6PW C9 H32 SING N N 65 6PW C9 H33 SING N N 66 # 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 6PW SMILES ACDLabs 12.01 "O4CCC(NC(=O)C1C(C)(C)CN(CC1)c2ccc3c(n2)c(ccc3)C)CC4CO" 6PW InChI InChI 1.03 "InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1" 6PW InChIKey InChI 1.03 OLJFTJILJDDJGV-SLFFLAALSA-N 6PW SMILES_CANONICAL CACTVS 3.385 "Cc1cccc2ccc(nc12)N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3" 6PW SMILES CACTVS 3.385 "Cc1cccc2ccc(nc12)N3CC[CH](C(=O)N[CH]4CCO[CH](CO)C4)C(C)(C)C3" 6PW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1nc(cc2)N3CC[C@@H](C(C3)(C)C)C(=O)N[C@H]4CCO[C@@H](C4)CO" 6PW SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc2c1nc(cc2)N3CCC(C(C3)(C)C)C(=O)NC4CCOC(C4)CO" # 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 6PW "SYSTEMATIC NAME" ACDLabs 12.01 "1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol" 6PW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S})-~{N}-[(2~{S},4~{S})-2-(hydroxymethyl)oxan-4-yl]-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PW "Create component" 2016-05-18 RCSB 6PW "Initial release" 2016-09-14 RCSB #