data_NWM # _chem_comp.id NWM _chem_comp.name "(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H51 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-23 _chem_comp.pdbx_modified_date 2014-09-26 _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 577.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWM _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 4K42 _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 NWM C01 C01 C 0 1 Y N N -50.023 0.511 -72.992 8.785 -2.683 -0.860 C01 NWM 1 NWM C02 C02 C 0 1 Y N N -50.442 1.633 -72.296 9.507 -3.843 -0.652 C02 NWM 2 NWM C03 C03 C 0 1 Y N N -49.573 2.246 -71.384 10.199 -4.024 0.531 C03 NWM 3 NWM C04 C04 C 0 1 Y N N -48.292 1.716 -71.182 10.168 -3.045 1.506 C04 NWM 4 NWM C05 C05 C 0 1 Y N N -47.877 0.584 -71.879 9.446 -1.885 1.298 C05 NWM 5 NWM C06 C06 C 0 1 Y N N -48.737 -0.028 -72.782 8.753 -1.704 0.116 C06 NWM 6 NWM C07 C07 C 0 1 N N N -48.315 -1.253 -73.561 7.964 -0.440 -0.110 C07 NWM 7 NWM O08 O08 O 0 1 N N N -48.382 -2.522 -72.965 6.629 -0.620 0.365 O08 NWM 8 NWM C09 C09 C 0 1 N N N -47.590 -2.756 -71.846 5.793 0.526 0.197 C09 NWM 9 NWM C10 C10 C 0 1 N N N -46.511 -3.818 -71.904 4.394 0.221 0.738 C10 NWM 10 NWM C11 C11 C 0 1 N N R -45.108 -3.427 -71.603 3.499 1.448 0.558 C11 NWM 11 NWM O01 O01 O 0 1 N N N -44.589 -2.551 -72.511 3.314 1.709 -0.858 O01 NWM 12 NWM C13 C13 C 0 1 N N N -43.289 -2.719 -72.964 4.202 2.525 -1.448 C13 NWM 13 NWM O02 O02 O 0 1 N N N -42.773 -3.816 -73.019 5.104 3.004 -0.803 O02 NWM 14 NWM C15 C15 C 0 1 N N N -42.561 -1.538 -73.541 4.075 2.842 -2.916 C15 NWM 15 NWM C16 C16 C 0 1 N N N -41.062 -1.678 -73.769 5.205 3.785 -3.334 C16 NWM 16 NWM C25 C25 C 0 1 N N S -44.749 -2.994 -70.141 2.139 1.188 1.210 C25 NWM 17 NWM C18 C18 C 0 1 N N N -45.657 -2.027 -69.527 2.334 0.912 2.703 C18 NWM 18 NWM C26 C26 C 0 1 N N R -44.358 -4.249 -69.278 1.244 2.415 1.031 C26 NWM 19 NWM O11 O11 O 0 1 N N N -45.127 -5.374 -69.547 1.783 3.511 1.772 O11 NWM 20 NWM C27 C27 C 0 1 N N S -44.123 -3.998 -67.776 -0.164 2.098 1.540 C27 NWM 21 NWM C39 C39 C 0 1 N N N -43.056 -3.010 -67.486 -1.019 3.366 1.497 C39 NWM 22 NWM C28 C28 C 0 1 N N N -45.400 -3.806 -66.937 -0.798 1.025 0.653 C28 NWM 23 NWM C29 C29 C 0 1 N N N -45.285 -4.174 -65.429 -2.154 0.619 1.234 C29 NWM 24 NWM C30 C30 C 0 1 N N N -46.591 -4.548 -64.670 -2.778 -0.438 0.360 C30 NWM 25 NWM O12 O12 O 0 1 N N N -47.700 -4.162 -65.068 -2.199 -0.827 -0.626 O12 NWM 26 NWM C31 C31 C 0 1 N N R -46.483 -5.406 -63.408 -4.126 -1.011 0.716 C31 NWM 27 NWM C40 C40 C 0 1 N N N -47.265 -6.674 -63.540 -3.946 -2.154 1.718 C40 NWM 28 NWM C32 C32 C 0 1 N N R -46.630 -4.562 -62.121 -4.804 -1.543 -0.548 C32 NWM 29 NWM O13 O13 O 0 1 N N N -45.669 -3.458 -62.107 -4.937 -0.468 -1.515 O13 NWM 30 NWM C44 C44 C 0 1 N N N -46.075 -2.116 -62.227 -4.912 -0.809 -2.813 C44 NWM 31 NWM O32 O32 O 0 1 N N N -47.181 -1.848 -62.608 -4.783 -1.968 -3.130 O32 NWM 32 NWM C08 C08 C 0 1 N N N -45.051 -1.044 -62.207 -5.044 0.253 -3.874 C08 NWM 33 NWM C33 C33 C 0 1 N N R -46.628 -5.291 -60.789 -6.191 -2.084 -0.193 C33 NWM 34 NWM C41 C41 C 0 1 N N N -47.387 -4.591 -59.684 -6.809 -2.750 -1.424 C41 NWM 35 NWM C34 C34 C 0 1 N N N -45.209 -5.724 -60.372 -7.086 -0.931 0.266 C34 NWM 36 NWM C35 C35 C 0 1 N N N -44.861 -7.084 -60.490 -8.431 -1.486 0.738 C35 NWM 37 NWM N5 N5 N 0 1 N N N -43.462 -7.545 -60.361 -9.288 -0.382 1.178 N5 NWM 38 NWM C43 C43 C 0 1 N N N -42.308 -6.638 -60.407 -9.257 0.058 2.574 C43 NWM 39 NWM C42 C42 C 0 1 N N N -43.237 -8.924 -60.201 -10.105 0.228 0.296 C42 NWM 40 NWM O14 O14 O 0 1 N N N -42.073 -9.335 -60.094 -10.815 1.142 0.660 O14 NWM 41 NWM H011 H011 H 0 0 N N N -50.688 0.044 -73.703 8.248 -2.539 -1.786 H011 NWM 42 NWM H021 H021 H 0 0 N N N -51.433 2.033 -72.455 9.532 -4.608 -1.415 H021 NWM 43 NWM H031 H031 H 0 0 N N N -49.889 3.123 -70.839 10.764 -4.930 0.693 H031 NWM 44 NWM H041 H041 H 0 0 N N N -47.621 2.189 -70.480 10.708 -3.186 2.431 H041 NWM 45 NWM H051 H051 H 0 0 N N N -46.888 0.182 -71.718 9.421 -1.120 2.060 H051 NWM 46 NWM H071 H071 H 0 0 N N N -47.267 -1.096 -73.856 8.434 0.383 0.429 H071 NWM 47 NWM H072 H072 H 0 0 N N N -48.948 -1.291 -74.460 7.943 -0.211 -1.176 H072 NWM 48 NWM H092 H092 H 0 0 N N N -47.091 -1.806 -71.603 6.217 1.369 0.743 H092 NWM 49 NWM H091 H091 H 0 0 N N N -48.269 -3.034 -71.026 5.726 0.775 -0.862 H091 NWM 50 NWM H101 H101 H 0 0 N N N -46.790 -4.603 -71.185 3.970 -0.622 0.192 H101 NWM 51 NWM H102 H102 H 0 0 N N N -46.520 -4.234 -72.922 4.461 -0.029 1.797 H102 NWM 52 NWM H111 H111 H 0 0 N N N -44.537 -4.358 -71.738 3.968 2.312 1.029 H111 NWM 53 NWM H151 H151 H 0 0 N N N -42.712 -0.691 -72.856 4.139 1.920 -3.494 H151 NWM 54 NWM H152 H152 H 0 0 N N N -43.022 -1.310 -74.513 3.114 3.321 -3.102 H152 NWM 55 NWM H163 H163 H 0 0 N N N -40.666 -0.743 -74.192 5.141 4.707 -2.756 H163 NWM 56 NWM H162 H162 H 0 0 N N N -40.563 -1.887 -72.811 6.166 3.306 -3.148 H162 NWM 57 NWM H161 H161 H 0 0 N N N -40.873 -2.506 -74.469 5.112 4.015 -4.395 H161 NWM 58 NWM H251 H251 H 0 0 N N N -43.799 -2.451 -70.256 1.670 0.324 0.739 H251 NWM 59 NWM H183 H183 H 0 0 N N N -45.313 -1.795 -68.508 2.903 1.726 3.151 H183 NWM 60 NWM H182 H182 H 0 0 N N N -45.672 -1.105 -70.127 1.361 0.839 3.188 H182 NWM 61 NWM H181 H181 H 0 0 N N N -46.670 -2.452 -69.483 2.876 -0.025 2.832 H181 NWM 62 NWM H261 H261 H 0 0 N N N -43.354 -4.501 -69.651 1.197 2.679 -0.026 H261 NWM 63 NWM H112 H112 H 0 0 N N N -44.841 -6.093 -68.995 1.854 3.346 2.722 H112 NWM 64 NWM H271 H271 H 0 0 N N N -43.714 -4.953 -67.413 -0.105 1.734 2.566 H271 NWM 65 NWM H392 H392 H 0 0 N N N -42.953 -2.890 -66.397 -1.045 3.753 0.478 H392 NWM 66 NWM H393 H393 H 0 0 N N N -42.104 -3.364 -67.908 -2.033 3.132 1.822 H393 NWM 67 NWM H391 H391 H 0 0 N N N -43.320 -2.043 -67.938 -0.589 4.117 2.160 H391 NWM 68 NWM H281 H281 H 0 0 N N N -45.691 -2.747 -67.004 -0.938 1.421 -0.353 H281 NWM 69 NWM H282 H282 H 0 0 N N N -46.190 -4.432 -67.377 -0.144 0.154 0.613 H282 NWM 70 NWM H292 H292 H 0 0 N N N -44.604 -5.034 -65.353 -2.014 0.223 2.240 H292 NWM 71 NWM H291 H291 H 0 0 N N N -44.843 -3.309 -64.913 -2.807 1.490 1.274 H291 NWM 72 NWM H311 H311 H 0 0 N N N -45.432 -5.731 -63.394 -4.745 -0.232 1.161 H311 NWM 73 NWM H403 H403 H 0 0 N N N -47.165 -7.265 -62.617 -4.918 -2.584 1.956 H403 NWM 74 NWM H402 H402 H 0 0 N N N -48.325 -6.435 -63.709 -3.306 -2.921 1.283 H402 NWM 75 NWM H401 H401 H 0 0 N N N -46.880 -7.255 -64.391 -3.486 -1.770 2.628 H401 NWM 76 NWM H321 H321 H 0 0 N N N -47.624 -4.096 -62.196 -4.200 -2.343 -0.975 H321 NWM 77 NWM H332 H332 H 0 0 N N N -45.495 -0.105 -62.569 -4.055 0.625 -4.140 H332 NWM 78 NWM H333 H333 H 0 0 N N N -44.687 -0.904 -61.178 -5.522 -0.173 -4.756 H333 NWM 79 NWM H331 H331 H 0 0 N N N -44.211 -1.327 -62.858 -5.650 1.074 -3.492 H331 NWM 80 NWM H334 H334 H 0 0 N N N -47.173 -6.229 -60.969 -6.101 -2.816 0.610 H334 NWM 81 NWM H412 H412 H 0 0 N N N -47.330 -5.190 -58.763 -6.999 -1.996 -2.188 H412 NWM 82 NWM H413 H413 H 0 0 N N N -46.943 -3.601 -59.505 -6.120 -3.499 -1.816 H413 NWM 83 NWM H411 H411 H 0 0 N N N -48.440 -4.473 -59.980 -7.747 -3.230 -1.145 H411 NWM 84 NWM H341 H341 H 0 0 N N N -44.500 -5.152 -60.989 -6.603 -0.400 1.087 H341 NWM 85 NWM H1 H1 H 0 1 N N N -45.082 -5.446 -59.315 -7.248 -0.244 -0.565 H1 NWM 86 NWM H351 H351 H 0 0 N N N -45.434 -7.618 -59.718 -8.914 -2.016 -0.083 H351 NWM 87 NWM H2 H2 H 0 1 N N N -45.201 -7.404 -61.486 -8.269 -2.173 1.569 H2 NWM 88 NWM H431 H431 H 0 0 N N N -41.381 -7.218 -60.289 -8.504 0.837 2.693 H431 NWM 89 NWM H432 H432 H 0 0 N N N -42.292 -6.114 -61.374 -10.234 0.452 2.853 H432 NWM 90 NWM H433 H433 H 0 0 N N N -42.387 -5.903 -59.593 -9.010 -0.788 3.217 H433 NWM 91 NWM H421 H421 H 0 0 N N N -44.067 -9.615 -60.172 -10.128 -0.097 -0.733 H421 NWM 92 # 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 NWM C16 C15 SING N N 1 NWM C07 O08 SING N N 2 NWM C07 C06 SING N N 3 NWM C15 C13 SING N N 4 NWM O02 C13 DOUB N N 5 NWM C01 C06 DOUB Y N 6 NWM C01 C02 SING Y N 7 NWM O08 C09 SING N N 8 NWM C13 O01 SING N N 9 NWM C06 C05 SING Y N 10 NWM O01 C11 SING N N 11 NWM C02 C03 DOUB Y N 12 NWM C10 C09 SING N N 13 NWM C10 C11 SING N N 14 NWM C05 C04 DOUB Y N 15 NWM C11 C25 SING N N 16 NWM C03 C04 SING Y N 17 NWM C25 C18 SING N N 18 NWM C25 C26 SING N N 19 NWM O11 C26 SING N N 20 NWM C26 C27 SING N N 21 NWM C27 C39 SING N N 22 NWM C27 C28 SING N N 23 NWM C28 C29 SING N N 24 NWM C29 C30 SING N N 25 NWM O12 C30 DOUB N N 26 NWM C30 C31 SING N N 27 NWM C40 C31 SING N N 28 NWM C31 C32 SING N N 29 NWM O32 C44 DOUB N N 30 NWM C44 C08 SING N N 31 NWM C44 O13 SING N N 32 NWM C32 O13 SING N N 33 NWM C32 C33 SING N N 34 NWM C33 C34 SING N N 35 NWM C33 C41 SING N N 36 NWM C35 C34 SING N N 37 NWM C35 N5 SING N N 38 NWM C43 N5 SING N N 39 NWM N5 C42 SING N N 40 NWM C42 O14 DOUB N N 41 NWM C01 H011 SING N N 42 NWM C02 H021 SING N N 43 NWM C03 H031 SING N N 44 NWM C04 H041 SING N N 45 NWM C05 H051 SING N N 46 NWM C07 H071 SING N N 47 NWM C07 H072 SING N N 48 NWM C09 H092 SING N N 49 NWM C09 H091 SING N N 50 NWM C10 H101 SING N N 51 NWM C10 H102 SING N N 52 NWM C11 H111 SING N N 53 NWM C15 H151 SING N N 54 NWM C15 H152 SING N N 55 NWM C16 H163 SING N N 56 NWM C16 H162 SING N N 57 NWM C16 H161 SING N N 58 NWM C25 H251 SING N N 59 NWM C18 H183 SING N N 60 NWM C18 H182 SING N N 61 NWM C18 H181 SING N N 62 NWM C26 H261 SING N N 63 NWM O11 H112 SING N N 64 NWM C27 H271 SING N N 65 NWM C39 H392 SING N N 66 NWM C39 H393 SING N N 67 NWM C39 H391 SING N N 68 NWM C28 H281 SING N N 69 NWM C28 H282 SING N N 70 NWM C29 H292 SING N N 71 NWM C29 H291 SING N N 72 NWM C31 H311 SING N N 73 NWM C40 H403 SING N N 74 NWM C40 H402 SING N N 75 NWM C40 H401 SING N N 76 NWM C32 H321 SING N N 77 NWM C08 H332 SING N N 78 NWM C08 H333 SING N N 79 NWM C08 H331 SING N N 80 NWM C33 H334 SING N N 81 NWM C41 H412 SING N N 82 NWM C41 H413 SING N N 83 NWM C41 H411 SING N N 84 NWM C34 H341 SING N N 85 NWM C34 H1 SING N N 86 NWM C35 H351 SING N N 87 NWM C35 H2 SING N N 88 NWM C43 H431 SING N N 89 NWM C43 H432 SING N N 90 NWM C43 H433 SING N N 91 NWM C42 H421 SING N N 92 # 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 NWM SMILES ACDLabs 12.01 "O=CN(C)CCC(C)C(OC(=O)C)C(C(=O)CCC(C)C(O)C(C)C(OC(=O)CC)CCOCc1ccccc1)C" NWM InChI InChI 1.03 "InChI=1S/C32H51NO8/c1-8-30(37)41-29(17-19-39-20-27-12-10-9-11-13-27)25(5)31(38)22(2)14-15-28(36)24(4)32(40-26(6)35)23(3)16-18-33(7)21-34/h9-13,21-25,29,31-32,38H,8,14-20H2,1-7H3/t22-,23+,24-,25+,29+,31+,32+/m0/s1" NWM InChIKey InChI 1.03 XTSMHDZMNHFSNK-YEERNSKASA-N NWM SMILES_CANONICAL CACTVS 3.370 "CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CCN(C)C=O" NWM SMILES CACTVS 3.370 "CCC(=O)O[CH](CCOCc1ccccc1)[CH](C)[CH](O)[CH](C)CCC(=O)[CH](C)[CH](OC(C)=O)[CH](C)CCN(C)C=O" NWM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)O[C@H](CCOCc1ccccc1)[C@@H](C)[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)CCN(C)C=O)OC(=O)C)O" NWM SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)OC(CCOCc1ccccc1)C(C)C(C(C)CCC(=O)C(C)C(C(C)CCN(C)C=O)OC(=O)C)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 NWM "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)-14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethyl-9-oxotetradecan-3-yl propanoate" NWM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R,4S,5R,6S,10R,11R,12R)-11-acetyloxy-14-[methanoyl(methyl)amino]-4,6,10,12-tetramethyl-5-oxidanyl-9-oxidanylidene-1-phenylmethoxy-tetradecan-3-yl] propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWM "Create component" 2013-04-23 RCSB NWM "Initial release" 2014-10-01 RCSB #