data_2NG # _chem_comp.id 2NG _chem_comp.name "4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 N3 O10 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _chem_comp.pdbx_modified_date 2014-10-10 _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 585.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NG _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 4NRU _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 2NG OAI OAI O 0 1 N N N 35.182 -8.463 48.171 2.726 -3.341 -0.364 OAI 2NG 1 2NG SBN SBN S 0 1 N N N 36.086 -9.184 47.154 2.706 -2.643 0.988 SBN 2NG 2 2NG OAF OAF O 0 1 N N N 37.400 -8.406 47.055 1.499 -1.894 1.035 OAF 2NG 3 2NG OAG OAG O 0 1 N N N 35.305 -9.282 45.847 3.047 -3.628 1.953 OAG 2NG 4 2NG CBI CBI C 0 1 Y N N 36.452 -10.795 47.655 4.020 -1.469 0.989 CBI 2NG 5 2NG CBK CBK C 0 1 Y N N 37.178 -11.712 46.858 3.918 -0.295 0.225 CBK 2NG 6 2NG CAR CAR C 0 1 Y N N 35.972 -11.155 48.914 5.137 -1.693 1.734 CAR 2NG 7 2NG CAM CAM C 0 1 Y N N 36.192 -12.422 49.418 6.186 -0.776 1.747 CAM 2NG 8 2NG CAU CAU C 0 1 Y N N 36.896 -13.338 48.663 6.124 0.370 1.015 CAU 2NG 9 2NG CBJ CBJ C 0 1 Y N N 37.393 -13.004 47.397 4.984 0.638 0.237 CBJ 2NG 10 2NG CBH CBH C 0 1 Y N N 38.106 -13.975 46.674 4.883 1.812 -0.527 CBH 2NG 11 2NG SBM SBM S 0 1 N N N 38.370 -15.618 47.327 6.201 2.982 -0.523 SBM 2NG 12 2NG OAH OAH O 0 1 N N N 37.031 -16.271 47.618 6.990 2.701 -1.671 OAH 2NG 13 2NG OAE OAE O 0 1 N N N 39.132 -15.548 48.636 5.585 4.355 -0.751 OAE 2NG 14 2NG OAD OAD O 0 1 N N N 39.083 -16.501 46.303 6.725 2.991 0.798 OAD 2NG 15 2NG CAT CAT C 0 1 Y N N 38.600 -13.674 45.409 3.767 2.046 -1.272 CAT 2NG 16 2NG CAS CAS C 0 1 Y N N 38.399 -12.411 44.859 2.714 1.137 -1.292 CAS 2NG 17 2NG CBF CBF C 0 1 Y N N 37.720 -11.416 45.570 2.773 -0.027 -0.555 CBF 2NG 18 2NG NAY NAY N 0 1 N N N 37.509 -10.219 44.960 1.711 -0.932 -0.582 NAY 2NG 19 2NG CBA CBA C 0 1 N N N 38.528 -9.434 44.496 0.443 -0.485 -0.495 CBA 2NG 20 2NG OAC OAC O 0 1 N N N 39.717 -9.673 44.676 0.226 0.694 -0.292 OAC 2NG 21 2NG CBD CBD C 0 1 Y N N 38.158 -8.268 43.787 -0.685 -1.429 -0.645 CBD 2NG 22 2NG CAV CAV C 0 1 Y N N 38.936 -7.860 42.697 -1.996 -0.953 -0.679 CAV 2NG 23 2NG CAQ CAQ C 0 1 Y N N 37.031 -7.485 44.108 -0.441 -2.799 -0.759 CAQ 2NG 24 2NG CAO CAO C 0 1 Y N N 36.674 -6.343 43.390 -1.496 -3.678 -0.899 CAO 2NG 25 2NG CBB CBB C 0 1 Y N N 37.453 -5.939 42.308 -2.795 -3.207 -0.927 CBB 2NG 26 2NG CAA CAA C 0 1 N N N 37.098 -4.785 41.583 -3.941 -4.174 -1.079 CAA 2NG 27 2NG CBE CBE C 0 1 Y N N 38.590 -6.704 41.984 -3.048 -1.844 -0.826 CBE 2NG 28 2NG NAX NAX N 0 1 N N N 39.293 -6.302 40.922 -4.365 -1.373 -0.854 NAX 2NG 29 2NG CAZ CAZ C 0 1 N N N 40.385 -5.516 41.060 -4.679 -0.213 -0.244 CAZ 2NG 30 2NG OAB OAB O 0 1 N N N 40.850 -5.163 42.147 -3.806 0.457 0.273 OAB 2NG 31 2NG CBC CBC C 0 1 Y N N 41.008 -5.176 39.846 -6.084 0.244 -0.203 CBC 2NG 32 2NG CAW CAW C 0 1 Y N N 42.395 -5.103 39.782 -6.412 1.445 0.428 CAW 2NG 33 2NG CAN CAN C 0 1 Y N N 40.271 -4.920 38.675 -7.087 -0.521 -0.801 CAN 2NG 34 2NG CAL CAL C 0 1 Y N N 40.906 -4.602 37.475 -8.397 -0.089 -0.759 CAL 2NG 35 2NG CAP CAP C 0 1 Y N N 42.297 -4.528 37.426 -8.716 1.100 -0.126 CAP 2NG 36 2NG CBG CBG C 0 1 Y N N 43.042 -4.780 38.585 -7.726 1.865 0.463 CBG 2NG 37 2NG NBL NBL N 1 1 N N N 44.370 -4.708 38.570 -8.077 3.135 1.137 NBL 2NG 38 2NG OAK OAK O 0 1 N N N 45.105 -4.522 39.818 -9.237 3.505 1.173 OAK 2NG 39 2NG OAJ OAJ O -1 1 N N N 45.101 -4.787 37.332 -7.206 3.810 1.657 OAJ 2NG 40 2NG H1 H1 H 0 1 N N N 35.422 -10.435 49.502 5.211 -2.594 2.325 H1 2NG 41 2NG H2 H2 H 0 1 N N N 35.817 -12.693 50.394 7.061 -0.977 2.347 H2 2NG 42 2NG H3 H3 H 0 1 N N N 37.067 -14.330 49.055 6.944 1.072 1.034 H3 2NG 43 2NG H4 H4 H 0 1 N N N 39.142 -14.423 44.851 3.699 2.951 -1.856 H4 2NG 44 2NG H5 H5 H 0 1 N N N 38.773 -12.196 43.869 1.840 1.346 -1.890 H5 2NG 45 2NG H6 H6 H 0 1 N N N 36.568 -9.899 44.846 1.886 -1.882 -0.664 H6 2NG 46 2NG H7 H7 H 0 1 N N N 39.802 -8.436 42.406 -2.190 0.105 -0.591 H7 2NG 47 2NG H8 H8 H 0 1 N N N 36.417 -7.782 44.946 0.572 -3.171 -0.738 H8 2NG 48 2NG H9 H9 H 0 1 N N N 35.799 -5.776 43.671 -1.305 -4.738 -0.987 H9 2NG 49 2NG H10 H10 H 0 1 N N N 36.428 -5.063 40.756 -4.274 -4.502 -0.094 H10 2NG 50 2NG H11 H11 H 0 1 N N N 36.584 -4.077 42.250 -4.765 -3.682 -1.596 H11 2NG 51 2NG H12 H12 H 0 1 N N N 38.005 -4.314 41.177 -3.614 -5.038 -1.658 H12 2NG 52 2NG H13 H13 H 0 1 N N N 39.007 -6.588 40.007 -5.052 -1.881 -1.313 H13 2NG 53 2NG H14 H14 H 0 1 N N N 42.980 -5.298 40.668 -5.640 2.043 0.889 H14 2NG 54 2NG H15 H15 H 0 1 N N N 39.193 -4.971 38.706 -6.839 -1.448 -1.295 H15 2NG 55 2NG H16 H16 H 0 1 N N N 40.322 -4.414 36.586 -9.174 -0.679 -1.221 H16 2NG 56 2NG H17 H17 H 0 1 N N N 42.796 -4.278 36.502 -9.743 1.434 -0.097 H17 2NG 57 2NG H18 H18 H 0 1 N N N 34.354 -8.245 47.760 2.101 -4.075 -0.437 H18 2NG 58 2NG H19 H19 H 0 1 N N N 38.604 -15.924 49.331 6.228 5.077 -0.766 H19 2NG 59 # 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 2NG OAJ NBL SING N N 1 2NG CAP CAL DOUB Y N 2 2NG CAP CBG SING Y N 3 2NG CAL CAN SING Y N 4 2NG NBL CBG SING N N 5 2NG NBL OAK DOUB N N 6 2NG CBG CAW DOUB Y N 7 2NG CAN CBC DOUB Y N 8 2NG CAW CBC SING Y N 9 2NG CBC CAZ SING N N 10 2NG NAX CAZ SING N N 11 2NG NAX CBE SING N N 12 2NG CAZ OAB DOUB N N 13 2NG CAA CBB SING N N 14 2NG CBE CBB DOUB Y N 15 2NG CBE CAV SING Y N 16 2NG CBB CAO SING Y N 17 2NG CAV CBD DOUB Y N 18 2NG CAO CAQ DOUB Y N 19 2NG CBD CAQ SING Y N 20 2NG CBD CBA SING N N 21 2NG CBA OAC DOUB N N 22 2NG CBA NAY SING N N 23 2NG CAS CAT DOUB Y N 24 2NG CAS CBF SING Y N 25 2NG NAY CBF SING N N 26 2NG CAT CBH SING Y N 27 2NG CBF CBK DOUB Y N 28 2NG OAG SBN DOUB N N 29 2NG OAD SBM DOUB N N 30 2NG CBH SBM SING N N 31 2NG CBH CBJ DOUB Y N 32 2NG CBK CBJ SING Y N 33 2NG CBK CBI SING Y N 34 2NG OAF SBN DOUB N N 35 2NG SBN CBI SING N N 36 2NG SBN OAI SING N N 37 2NG SBM OAH DOUB N N 38 2NG SBM OAE SING N N 39 2NG CBJ CAU SING Y N 40 2NG CBI CAR DOUB Y N 41 2NG CAU CAM DOUB Y N 42 2NG CAR CAM SING Y N 43 2NG CAR H1 SING N N 44 2NG CAM H2 SING N N 45 2NG CAU H3 SING N N 46 2NG CAT H4 SING N N 47 2NG CAS H5 SING N N 48 2NG NAY H6 SING N N 49 2NG CAV H7 SING N N 50 2NG CAQ H8 SING N N 51 2NG CAO H9 SING N N 52 2NG CAA H10 SING N N 53 2NG CAA H11 SING N N 54 2NG CAA H12 SING N N 55 2NG NAX H13 SING N N 56 2NG CAW H14 SING N N 57 2NG CAN H15 SING N N 58 2NG CAL H16 SING N N 59 2NG CAP H17 SING N N 60 2NG OAI H18 SING N N 61 2NG OAE H19 SING N N 62 # 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 2NG SMILES ACDLabs 12.01 "[O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C" 2NG InChI InChI 1.03 "InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)" 2NG InChIKey InChI 1.03 HRJXRQKWGJTVEE-UHFFFAOYSA-N 2NG SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O" 2NG SMILES CACTVS 3.385 "Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O" 2NG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O" 2NG SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=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 2NG "SYSTEMATIC NAME" ACDLabs 12.01 "4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid" 2NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-methyl-3-[(3-nitrophenyl)carbonylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonic 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 2NG "Create component" 2013-12-10 RCSB 2NG "Initial release" 2014-10-15 RCSB #