data_04W # _chem_comp.id 04W _chem_comp.name "2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPH-1186 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-17 _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 429.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04W _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 3SFQ _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 04W CAA CAA C 0 1 N N N 74.920 -10.349 4.297 13.912 -1.863 0.582 CAA 04W 1 04W OAB OAB O 0 1 N N N 76.444 -0.235 16.105 -5.533 -2.412 -2.525 OAB 04W 2 04W OAC OAC O 0 1 N N N 81.824 -0.517 17.395 -9.356 -0.576 2.170 OAC 04W 3 04W OAD OAD O 0 1 N N N 75.384 -2.213 16.006 -3.784 -1.098 -2.147 OAD 04W 4 04W OAE OAE O -1 1 N N N 80.597 -0.263 15.391 -9.393 -1.946 0.566 OAE 04W 5 04W CAF CAF C 0 1 Y N N 76.631 -4.284 12.919 -0.236 3.132 -1.438 CAF 04W 6 04W CAG CAG C 0 1 Y N N 76.963 -4.277 14.274 -1.495 2.847 -0.943 CAG 04W 7 04W CAH CAH C 0 1 Y N N 76.070 -5.425 12.344 0.861 2.425 -0.985 CAH 04W 8 04W CAI CAI C 0 1 Y N N 80.228 -3.110 17.296 -6.794 0.313 1.544 CAI 04W 9 04W CAJ CAJ C 0 1 Y N N 79.131 -3.919 17.514 -5.522 0.716 1.188 CAJ 04W 10 04W CAK CAK C 0 1 Y N N 76.170 -6.544 14.481 -0.564 1.152 0.469 CAK 04W 11 04W CAL CAL C 0 1 Y N N 78.787 -1.390 16.474 -6.840 -1.244 -0.277 CAL 04W 12 04W CAM CAM C 0 1 N N N 75.897 -11.333 4.941 12.828 -0.978 -0.037 CAM 04W 13 04W CAN CAN C 0 1 N N N 75.210 -12.123 6.068 11.467 -1.349 0.556 CAN 04W 14 04W CAO CAO C 0 1 N N N 75.316 -11.396 7.403 10.383 -0.464 -0.063 CAO 04W 15 04W CAP CAP C 0 1 N N N 74.369 -10.203 7.430 9.022 -0.835 0.530 CAP 04W 16 04W CAQ CAQ C 0 1 N N N 74.796 -9.201 8.497 7.938 0.050 -0.089 CAQ 04W 17 04W CAR CAR C 0 1 N N N 75.596 -9.897 9.574 6.577 -0.321 0.504 CAR 04W 18 04W CAS CAS C 0 1 N N N 74.891 -9.797 10.916 5.493 0.564 -0.115 CAS 04W 19 04W CAT CAT C 0 1 N N N 75.881 -9.984 12.049 4.132 0.193 0.478 CAT 04W 20 04W CAU CAU C 0 1 N N N 76.402 -8.630 12.514 3.048 1.078 -0.141 CAU 04W 21 04W CAV CAV C 0 1 N N N 77.072 -5.423 16.425 -3.033 1.550 0.546 CAV 04W 22 04W OAW OAW O 0 1 N N N 75.316 -7.672 12.571 1.777 0.732 0.412 OAW 04W 23 04W OAX OAX O 0 1 N N N 76.789 -4.303 17.306 -3.645 0.542 -0.261 OAX 04W 24 04W CAY CAY C 0 1 N N N 76.378 -1.494 16.285 -4.899 -1.454 -1.821 CAY 04W 25 04W CAZ CAZ C 0 1 Y N N 76.722 -5.404 15.063 -1.659 1.858 0.009 CAZ 04W 26 04W CBA CBA C 0 1 Y N N 75.812 -6.542 13.133 0.699 1.428 -0.034 CBA 04W 27 04W CBB CBB C 0 1 Y N N 80.007 -1.804 16.845 -7.450 -0.664 0.814 CBB 04W 28 04W CBC CBC C 0 1 Y N N 77.845 -3.448 17.219 -4.895 0.147 0.090 CBC 04W 29 04W CBD CBD C 0 1 Y N N 77.696 -2.166 16.663 -5.558 -0.838 -0.656 CBD 04W 30 04W NBE NBE N 1 1 N N N 80.919 -0.998 16.489 -8.813 -1.087 1.207 NBE 04W 31 04W HAA HAA H 0 1 N N N 75.431 -9.796 3.495 14.881 -1.599 0.160 HAA 04W 32 04W HAAA HAAA H 0 0 N N N 74.068 -10.902 3.875 13.932 -1.712 1.661 HAAA 04W 33 04W HAAB HAAB H 0 0 N N N 74.558 -9.641 5.057 13.694 -2.909 0.366 HAAB 04W 34 04W HOAB HOAB H 0 0 N N N 75.629 0.075 15.729 -5.060 -2.787 -3.281 HOAB 04W 35 04W HAF HAF H 0 1 N N N 76.808 -3.406 12.315 -0.111 3.905 -2.181 HAF 04W 36 04W HAG HAG H 0 1 N N N 77.408 -3.397 14.714 -2.352 3.398 -1.300 HAG 04W 37 04W HAH HAH H 0 1 N N N 75.837 -5.441 11.290 1.845 2.648 -1.372 HAH 04W 38 04W HAI HAI H 0 1 N N N 81.230 -3.475 17.469 -7.279 0.759 2.401 HAI 04W 39 04W HAJ HAJ H 0 1 N N N 79.264 -4.914 17.912 -5.016 1.476 1.765 HAJ 04W 40 04W HAK HAK H 0 1 N N N 76.019 -7.432 15.076 -0.692 0.380 1.213 HAK 04W 41 04W HAL HAL H 0 1 N N N 78.674 -0.419 16.016 -7.352 -2.012 -0.838 HAL 04W 42 04W HAM HAM H 0 1 N N N 76.255 -12.037 4.175 13.045 0.068 0.179 HAM 04W 43 04W HAMA HAMA H 0 0 N N N 76.746 -10.773 5.361 12.807 -1.130 -1.116 HAMA 04W 44 04W HAN HAN H 0 1 N N N 74.147 -12.249 5.816 11.249 -2.395 0.340 HAN 04W 45 04W HANA HANA H 0 0 N N N 75.696 -13.106 6.160 11.487 -1.197 1.635 HANA 04W 46 04W HAO HAO H 0 1 N N N 75.049 -12.089 8.215 10.600 0.582 0.153 HAO 04W 47 04W HAOA HAOA H 0 0 N N N 76.348 -11.042 7.542 10.362 -0.616 -1.142 HAOA 04W 48 04W HAP HAP H 0 1 N N N 74.384 -9.710 6.447 8.804 -1.881 0.314 HAP 04W 49 04W HAPA HAPA H 0 0 N N N 73.352 -10.556 7.655 9.042 -0.683 1.609 HAPA 04W 50 04W HAQ HAQ H 0 1 N N N 75.415 -8.419 8.033 8.155 1.096 0.127 HAQ 04W 51 04W HAQA HAQA H 0 0 N N N 73.901 -8.747 8.947 7.917 -0.102 -1.168 HAQA 04W 52 04W HAR HAR H 0 1 N N N 75.711 -10.958 9.307 6.359 -1.367 0.288 HAR 04W 53 04W HARA HARA H 0 0 N N N 76.585 -9.421 9.651 6.597 -0.169 1.583 HARA 04W 54 04W HAS HAS H 0 1 N N N 74.424 -8.805 11.005 5.710 1.610 0.101 HAS 04W 55 04W HASA HASA H 0 0 N N N 74.120 -10.579 10.978 5.472 0.412 -1.194 HASA 04W 56 04W HAT HAT H 0 1 N N N 75.381 -10.489 12.889 3.914 -0.853 0.262 HAT 04W 57 04W HATA HATA H 0 0 N N N 76.724 -10.597 11.698 4.152 0.345 1.557 HATA 04W 58 04W HAU HAU H 0 1 N N N 76.846 -8.736 13.515 3.266 2.124 0.075 HAU 04W 59 04W HAUA HAUA H 0 0 N N N 77.165 -8.272 11.807 3.028 0.926 -1.220 HAUA 04W 60 04W HAV HAV H 0 1 N N N 78.165 -5.546 16.446 -3.642 2.453 0.524 HAV 04W 61 04W HAVA HAVA H 0 0 N N N 76.533 -6.280 16.856 -2.950 1.193 1.573 HAVA 04W 62 # # 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 04W CAA CAM SING N N 1 04W CAA HAA SING N N 2 04W CAA HAAA SING N N 3 04W CAA HAAB SING N N 4 04W OAB CAY SING N N 5 04W OAB HOAB SING N N 6 04W OAD CAY DOUB N N 7 04W OAE NBE SING N N 8 04W CAF CAG SING Y N 9 04W CAF HAF SING N N 10 04W CAG CAZ DOUB Y N 11 04W CAG HAG SING N N 12 04W CAH CAF DOUB Y N 13 04W CAH CBA SING Y N 14 04W CAH HAH SING N N 15 04W CAI CAJ SING Y N 16 04W CAI HAI SING N N 17 04W CAJ HAJ SING N N 18 04W CAK CAZ SING Y N 19 04W CAK HAK SING N N 20 04W CAL CBD DOUB Y N 21 04W CAL CBB SING Y N 22 04W CAL HAL SING N N 23 04W CAM CAN SING N N 24 04W CAM HAM SING N N 25 04W CAM HAMA SING N N 26 04W CAN CAO SING N N 27 04W CAN HAN SING N N 28 04W CAN HANA SING N N 29 04W CAO CAP SING N N 30 04W CAO HAO SING N N 31 04W CAO HAOA SING N N 32 04W CAP CAQ SING N N 33 04W CAP HAP SING N N 34 04W CAP HAPA SING N N 35 04W CAQ CAR SING N N 36 04W CAQ HAQ SING N N 37 04W CAQ HAQA SING N N 38 04W CAR CAS SING N N 39 04W CAR HAR SING N N 40 04W CAR HARA SING N N 41 04W CAS CAT SING N N 42 04W CAS HAS SING N N 43 04W CAS HASA SING N N 44 04W CAT CAU SING N N 45 04W CAT HAT SING N N 46 04W CAT HATA SING N N 47 04W CAU OAW SING N N 48 04W CAU HAU SING N N 49 04W CAU HAUA SING N N 50 04W CAV OAX SING N N 51 04W CAV HAV SING N N 52 04W CAV HAVA SING N N 53 04W OAW CBA SING N N 54 04W CAY CBD SING N N 55 04W CAZ CAV SING N N 56 04W CBA CAK DOUB Y N 57 04W CBB CAI DOUB Y N 58 04W CBC CAJ DOUB Y N 59 04W CBC OAX SING N N 60 04W CBD CBC SING Y N 61 04W NBE OAC DOUB N N 62 04W NBE CBB SING N N 63 # # 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 04W SMILES ACDLabs 12.01 "[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O" 04W InChI InChI 1.03 "InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)" 04W InChIKey InChI 1.03 JVCSVSPXQNVWLW-UHFFFAOYSA-N 04W SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1" 04W SMILES CACTVS 3.370 "CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1" 04W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]" 04W SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[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 04W "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid" 04W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3-decoxyphenyl)methoxy]-5-nitro-benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 04W "Create component" 2011-06-17 RCSB 04W "Modify formula" 2011-06-17 RCSB 04W "Modify synonyms" 2015-02-16 RCSB 04W "Initial release" 2016-09-07 RCSB 04W "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 04W _pdbx_chem_comp_synonyms.name BPH-1186 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##