data_0YW # _chem_comp.id 0YW _chem_comp.name "2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-18 _chem_comp.pdbx_modified_date 2012-12-14 _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 442.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0YW _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 4H2O _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 0YW OAB OAB O 0 1 N N N 31.138 16.287 23.413 5.008 2.690 0.398 OAB 0YW 1 0YW CAY CAY C 0 1 N N N 30.524 16.998 24.228 6.055 2.100 0.576 CAY 0YW 2 0YW OAE OAE O 0 1 N N N 30.404 16.675 25.430 7.110 2.747 1.110 OAE 0YW 3 0YW CBE CBE C 0 1 Y N N 30.040 18.192 23.770 6.170 0.676 0.214 CBE 0YW 4 0YW CAM CAM C 0 1 Y N N 30.664 18.818 22.689 7.399 0.019 0.325 CAM 0YW 5 0YW CBC CBC C 0 1 Y N N 30.211 20.027 22.225 7.499 -1.312 -0.015 CBC 0YW 6 0YW NBF NBF N 1 1 N N N 30.803 20.643 21.180 8.801 -2.006 0.104 NBF 0YW 7 0YW OAF OAF O -1 1 N N N 30.965 19.986 20.000 8.894 -3.183 -0.197 OAF 0YW 8 0YW OAD OAD O 0 1 N N N 31.168 21.909 21.291 9.780 -1.400 0.501 OAD 0YW 9 0YW CAJ CAJ C 0 1 Y N N 29.112 20.566 22.896 6.388 -2.005 -0.468 CAJ 0YW 10 0YW CAK CAK C 0 1 Y N N 28.476 19.934 23.980 5.168 -1.370 -0.584 CAK 0YW 11 0YW CBD CBD C 0 1 Y N N 28.988 18.740 24.429 5.045 -0.030 -0.240 CBD 0YW 12 0YW NAW NAW N 0 1 N N N 28.525 17.989 25.378 3.815 0.611 -0.350 NAW 0YW 13 0YW CAZ CAZ C 0 1 N N N 27.232 18.032 25.546 2.678 -0.065 -0.093 CAZ 0YW 14 0YW OAC OAC O 0 1 N N N 26.481 18.810 24.997 2.730 -1.205 0.328 OAC 0YW 15 0YW CBB CBB C 0 1 Y N N 26.744 17.148 26.431 1.367 0.579 -0.321 CBB 0YW 16 0YW CAL CAL C 0 1 Y N N 27.547 16.163 26.902 0.188 -0.117 -0.050 CAL 0YW 17 0YW CAI CAI C 0 1 Y N N 25.447 17.263 26.795 1.304 1.887 -0.804 CAI 0YW 18 0YW CAG CAG C 0 1 Y N N 24.967 16.351 27.686 0.079 2.485 -1.016 CAG 0YW 19 0YW CAH CAH C 0 1 Y N N 25.764 15.343 28.193 -1.088 1.793 -0.752 CAH 0YW 20 0YW CBA CBA C 0 1 Y N N 27.056 15.259 27.795 -1.036 0.493 -0.267 CBA 0YW 21 0YW OAX OAX O 0 1 N N N 27.814 14.280 28.267 -2.186 -0.181 -0.004 OAX 0YW 22 0YW CAV CAV C 0 1 N N N 26.923 13.533 29.010 -3.413 0.509 -0.250 CAV 0YW 23 0YW CAU CAU C 0 1 N N N 27.113 12.066 28.760 -4.591 -0.403 0.102 CAU 0YW 24 0YW CAT CAT C 0 1 N N N 25.765 11.374 28.664 -5.904 0.336 -0.162 CAT 0YW 25 0YW CAS CAS C 0 1 N N N 25.755 10.161 29.563 -7.082 -0.575 0.190 CAS 0YW 26 0YW CAR CAR C 0 1 N N N 25.491 8.917 28.766 -8.395 0.164 -0.074 CAR 0YW 27 0YW CAQ CAQ C 0 1 N N N 26.438 7.794 29.107 -9.573 -0.748 0.278 CAQ 0YW 28 0YW CAP CAP C 0 1 N N N 25.556 6.659 29.548 -10.886 -0.009 0.014 CAP 0YW 29 0YW CAO CAO C 0 1 N N N 26.266 5.329 29.557 -12.063 -0.920 0.366 CAO 0YW 30 0YW CAN CAN C 0 1 N N N 25.450 4.389 28.715 -13.377 -0.181 0.102 CAN 0YW 31 0YW CAA CAA C 0 1 N N N 25.196 3.092 29.438 -14.554 -1.093 0.454 CAA 0YW 32 0YW H1 H1 H 0 1 N N N 30.841 15.845 25.581 6.986 3.679 1.336 H1 0YW 33 0YW H2 H2 H 0 1 N N N 31.511 18.346 22.214 8.268 0.554 0.677 H2 0YW 34 0YW H3 H3 H 0 1 N N N 28.729 21.520 22.565 6.477 -3.048 -0.732 H3 0YW 35 0YW H4 H4 H 0 1 N N N 27.608 20.375 24.447 4.306 -1.917 -0.938 H4 0YW 36 0YW H5 H5 H 0 1 N N N 29.118 17.416 25.943 3.776 1.544 -0.612 H5 0YW 37 0YW H6 H6 H 0 1 N N N 28.573 16.095 26.570 0.230 -1.128 0.327 H6 0YW 38 0YW H7 H7 H 0 1 N N N 24.818 18.045 26.396 2.214 2.431 -1.011 H7 0YW 39 0YW H8 H8 H 0 1 N N N 23.937 16.418 28.004 0.031 3.498 -1.389 H8 0YW 40 0YW H9 H9 H 0 1 N N N 25.362 14.631 28.898 -2.044 2.266 -0.920 H9 0YW 41 0YW H10 H10 H 0 1 N N N 27.083 13.740 30.078 -3.454 1.408 0.364 H10 0YW 42 0YW H11 H11 H 0 1 N N N 25.897 13.816 28.732 -3.470 0.785 -1.303 H11 0YW 43 0YW H12 H12 H 0 1 N N N 27.689 11.627 29.588 -4.550 -1.302 -0.513 H12 0YW 44 0YW H13 H13 H 0 1 N N N 27.662 11.926 27.817 -4.534 -0.679 1.154 H13 0YW 45 0YW H14 H14 H 0 1 N N N 24.973 12.070 28.978 -5.945 1.236 0.452 H14 0YW 46 0YW H15 H15 H 0 1 N N N 25.587 11.061 27.625 -5.960 0.613 -1.215 H15 0YW 47 0YW H16 H16 H 0 1 N N N 26.732 10.071 30.061 -7.041 -1.475 -0.425 H16 0YW 48 0YW H17 H17 H 0 1 N N N 24.967 10.279 30.321 -7.025 -0.851 1.242 H17 0YW 49 0YW H18 H18 H 0 1 N N N 25.598 9.155 27.697 -8.436 1.063 0.540 H18 0YW 50 0YW H19 H19 H 0 1 N N N 24.462 8.583 28.966 -8.451 0.440 -1.127 H19 0YW 51 0YW H20 H20 H 0 1 N N N 27.028 7.505 28.225 -9.532 -1.647 -0.337 H20 0YW 52 0YW H21 H21 H 0 1 N N N 27.116 8.094 29.919 -9.516 -1.024 1.331 H21 0YW 53 0YW H22 H22 H 0 1 N N N 25.195 6.870 30.565 -10.927 0.891 0.628 H22 0YW 54 0YW H23 H23 H 0 1 N N N 24.699 6.594 28.861 -10.942 0.268 -1.039 H23 0YW 55 0YW H24 H24 H 0 1 N N N 26.340 4.947 30.586 -12.023 -1.820 -0.249 H24 0YW 56 0YW H25 H25 H 0 1 N N N 27.275 5.437 29.133 -12.007 -1.197 1.418 H25 0YW 57 0YW H26 H26 H 0 1 N N N 25.993 4.179 27.782 -13.418 0.718 0.716 H26 0YW 58 0YW H27 H27 H 0 1 N N N 24.486 4.863 28.479 -13.433 0.095 -0.951 H27 0YW 59 0YW H28 H28 H 0 1 N N N 24.598 2.426 28.798 -14.514 -1.992 -0.161 H28 0YW 60 0YW H29 H29 H 0 1 N N N 26.156 2.609 29.673 -14.498 -1.369 1.507 H29 0YW 61 0YW H30 H30 H 0 1 N N N 24.649 3.293 30.371 -15.490 -0.567 0.266 H30 0YW 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 0YW OAF NBF SING N N 1 0YW NBF OAD DOUB N N 2 0YW NBF CBC SING N N 3 0YW CBC CAM DOUB Y N 4 0YW CBC CAJ SING Y N 5 0YW CAM CBE SING Y N 6 0YW CAJ CAK DOUB Y N 7 0YW OAB CAY DOUB N N 8 0YW CBE CAY SING N N 9 0YW CBE CBD DOUB Y N 10 0YW CAK CBD SING Y N 11 0YW CAY OAE SING N N 12 0YW CBD NAW SING N N 13 0YW OAC CAZ DOUB N N 14 0YW NAW CAZ SING N N 15 0YW CAZ CBB SING N N 16 0YW CBB CAI DOUB Y N 17 0YW CBB CAL SING Y N 18 0YW CAI CAG SING Y N 19 0YW CAL CBA DOUB Y N 20 0YW CAG CAH DOUB Y N 21 0YW CBA CAH SING Y N 22 0YW CBA OAX SING N N 23 0YW OAX CAV SING N N 24 0YW CAT CAU SING N N 25 0YW CAT CAS SING N N 26 0YW CAN CAA SING N N 27 0YW CAN CAO SING N N 28 0YW CAU CAV SING N N 29 0YW CAR CAQ SING N N 30 0YW CAR CAS SING N N 31 0YW CAQ CAP SING N N 32 0YW CAP CAO SING N N 33 0YW OAE H1 SING N N 34 0YW CAM H2 SING N N 35 0YW CAJ H3 SING N N 36 0YW CAK H4 SING N N 37 0YW NAW H5 SING N N 38 0YW CAL H6 SING N N 39 0YW CAI H7 SING N N 40 0YW CAG H8 SING N N 41 0YW CAH H9 SING N N 42 0YW CAV H10 SING N N 43 0YW CAV H11 SING N N 44 0YW CAU H12 SING N N 45 0YW CAU H13 SING N N 46 0YW CAT H14 SING N N 47 0YW CAT H15 SING N N 48 0YW CAS H16 SING N N 49 0YW CAS H17 SING N N 50 0YW CAR H18 SING N N 51 0YW CAR H19 SING N N 52 0YW CAQ H20 SING N N 53 0YW CAQ H21 SING N N 54 0YW CAP H22 SING N N 55 0YW CAP H23 SING N N 56 0YW CAO H24 SING N N 57 0YW CAO H25 SING N N 58 0YW CAN H26 SING N N 59 0YW CAN H27 SING N N 60 0YW CAA H28 SING N N 61 0YW CAA H29 SING N N 62 0YW CAA H30 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 0YW SMILES ACDLabs 12.01 "[O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc(OCCCCCCCCCC)ccc2" 0YW InChI InChI 1.03 "InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)" 0YW InChIKey InChI 1.03 PZXIQAYPKSOMHD-UHFFFAOYSA-N 0YW SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O" 0YW SMILES CACTVS 3.370 "CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O" 0YW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]" 0YW SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(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 0YW "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid" 0YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-decoxyphenyl)carbonylamino]-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 0YW "Create component" 2012-09-18 RCSB 0YW "Initial release" 2012-12-14 RCSB #