data_24Z # _chem_comp.id 24Z _chem_comp.name "4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-28 _chem_comp.pdbx_modified_date 2012-08-03 _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 373.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24Z _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 3RPO _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 24Z N01 N01 N 0 1 N N N 63.787 82.024 24.274 2.345 0.020 0.032 N01 24Z 1 24Z N02 N02 N 0 1 N N N 66.932 81.867 21.582 2.984 -4.119 0.037 N02 24Z 2 24Z N03 N03 N 0 1 Y N N 62.315 85.003 26.999 5.202 3.169 1.204 N03 24Z 3 24Z N04 N04 N 0 1 N N N 66.412 79.845 27.573 -2.417 -0.664 0.073 N04 24Z 4 24Z N05 N05 N 1 1 N N N 68.639 80.035 25.885 -2.101 -3.469 -0.015 N05 24Z 5 24Z C06 C06 C 0 1 Y N N 67.344 81.115 24.254 0.331 -3.079 -0.027 C06 24Z 6 24Z C07 C07 C 0 1 Y N N 66.090 81.643 23.804 1.440 -2.228 -0.018 C07 24Z 7 24Z C08 C08 C 0 1 Y N N 64.936 81.550 24.666 1.250 -0.835 0.023 C08 24Z 8 24Z C09 C09 C 0 1 Y N N 65.084 80.924 25.957 -0.036 -0.320 0.052 C09 24Z 9 24Z C10 C10 C 0 1 Y N N 66.330 80.399 26.401 -1.126 -1.181 0.043 C10 24Z 10 24Z C11 C11 C 0 1 Y N N 67.486 80.494 25.535 -0.931 -2.561 0.002 C11 24Z 11 24Z C12 C12 C 0 1 N N N 66.031 82.226 22.532 2.801 -2.787 -0.049 C12 24Z 12 24Z C13 C13 C 0 1 N N N 62.476 81.764 24.942 2.145 1.467 -0.072 C13 24Z 13 24Z C14 C14 C 0 1 Y N N 62.266 82.723 26.102 3.482 2.162 -0.038 C14 24Z 14 24Z C15 C15 C 0 1 Y N N 62.487 84.108 25.963 4.032 2.561 1.166 C15 24Z 15 24Z C16 C16 C 0 1 Y N N 61.909 84.504 28.212 5.889 3.421 0.107 C16 24Z 16 24Z C17 C17 C 0 1 Y N N 61.664 83.139 28.448 5.401 3.052 -1.133 C17 24Z 17 24Z C18 C18 C 0 1 Y N N 61.849 82.246 27.373 4.175 2.410 -1.213 C18 24Z 18 24Z C19 C19 C 0 1 N N N 65.439 78.823 28.015 -2.629 0.782 -0.016 C19 24Z 19 24Z C20 C20 C 0 1 N N N 65.104 79.020 29.489 -4.129 1.082 0.040 C20 24Z 20 24Z C21 C21 C 0 1 N N N 65.652 77.840 30.287 -4.350 2.593 -0.052 C21 24Z 21 24Z C22 C22 C 0 1 N N N 65.223 77.942 31.737 -5.827 2.889 0.002 C22 24Z 22 24Z O23 O23 O 0 1 N N N 65.189 83.042 22.238 3.760 -2.046 -0.153 O23 24Z 23 24Z O24 O24 O 0 1 N N N 65.947 78.665 32.603 -6.261 4.157 -0.063 O24 24Z 24 24Z O25 O25 O 0 1 N N N 64.228 77.365 32.114 -6.621 1.984 0.104 O25 24Z 25 24Z O26 O26 O -1 1 N N N 69.705 80.253 25.130 -3.102 -3.160 -0.636 O26 24Z 26 24Z O27 O27 O 0 1 N N N 68.788 79.344 26.982 -2.061 -4.524 0.592 O27 24Z 27 24Z HN01 HN01 H 0 0 N N N 63.898 83.017 24.316 3.241 -0.342 0.112 HN01 24Z 28 24Z H102 H102 H 0 0 N N N 66.887 82.275 20.670 2.219 -4.710 0.119 H102 24Z 29 24Z H202 H202 H 0 0 N N N 67.641 81.194 21.794 3.881 -4.488 0.016 H202 24Z 30 24Z HN04 HN04 H 0 0 N N N 66.334 80.594 28.231 -3.177 -1.262 0.152 HN04 24Z 31 24Z H06 H06 H 0 1 N N N 68.206 81.188 23.608 0.473 -4.149 -0.063 H06 24Z 32 24Z H09 H09 H 0 1 N N N 64.224 80.852 26.606 -0.191 0.748 0.083 H09 24Z 33 24Z H113 H113 H 0 0 N N N 61.666 81.902 24.210 1.640 1.697 -1.010 H113 24Z 34 24Z H213 H213 H 0 0 N N N 62.465 80.732 25.322 1.535 1.811 0.763 H213 24Z 35 24Z H15 H15 H 0 1 N N N 62.805 84.486 25.003 3.499 2.371 2.086 H15 24Z 36 24Z H16 H16 H 0 1 N N N 61.770 85.197 29.029 6.843 3.921 0.177 H16 24Z 37 24Z H17 H17 H 0 1 N N N 61.345 82.788 29.418 5.968 3.261 -2.028 H17 24Z 38 24Z H18 H18 H 0 1 N N N 61.672 81.190 27.517 3.769 2.110 -2.168 H18 24Z 39 24Z H119 H119 H 0 0 N N N 64.519 78.916 27.419 -2.129 1.275 0.818 H119 24Z 40 24Z H219 H219 H 0 0 N N N 65.874 77.823 27.872 -2.219 1.153 -0.955 H219 24Z 41 24Z H120 H120 H 0 0 N N N 65.561 79.953 29.850 -4.629 0.590 -0.794 H120 24Z 42 24Z H220 H220 H 0 0 N N N 64.013 79.076 29.615 -4.539 0.711 0.979 H220 24Z 43 24Z H121 H121 H 0 0 N N N 65.264 76.903 29.860 -3.850 3.085 0.782 H121 24Z 44 24Z H221 H221 H 0 0 N N N 66.751 77.846 30.233 -3.940 2.964 -0.992 H221 24Z 45 24Z H19 H19 H 0 1 N N N 65.547 78.622 33.464 -7.217 4.297 -0.024 H19 24Z 46 # 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 24Z N01 C08 SING N N 1 24Z N01 C13 SING N N 2 24Z N01 HN01 SING N N 3 24Z N02 C12 SING N N 4 24Z N02 H102 SING N N 5 24Z N02 H202 SING N N 6 24Z N03 C16 DOUB Y N 7 24Z N04 C19 SING N N 8 24Z N04 HN04 SING N N 9 24Z N05 O27 DOUB N N 10 24Z C06 C11 SING Y N 11 24Z C06 H06 SING N N 12 24Z C07 C06 DOUB Y N 13 24Z C07 C08 SING Y N 14 24Z C08 C09 DOUB Y N 15 24Z C09 C10 SING Y N 16 24Z C09 H09 SING N N 17 24Z C10 N04 SING N N 18 24Z C11 N05 SING N N 19 24Z C11 C10 DOUB Y N 20 24Z C12 C07 SING N N 21 24Z C13 C14 SING N N 22 24Z C13 H113 SING N N 23 24Z C13 H213 SING N N 24 24Z C14 C18 SING Y N 25 24Z C15 C14 DOUB Y N 26 24Z C15 N03 SING Y N 27 24Z C15 H15 SING N N 28 24Z C16 C17 SING Y N 29 24Z C16 H16 SING N N 30 24Z C17 H17 SING N N 31 24Z C18 C17 DOUB Y N 32 24Z C18 H18 SING N N 33 24Z C19 C20 SING N N 34 24Z C19 H119 SING N N 35 24Z C19 H219 SING N N 36 24Z C20 C21 SING N N 37 24Z C20 H120 SING N N 38 24Z C20 H220 SING N N 39 24Z C21 C22 SING N N 40 24Z C21 H121 SING N N 41 24Z C21 H221 SING N N 42 24Z C22 O25 DOUB N N 43 24Z C22 O24 SING N N 44 24Z O23 C12 DOUB N N 45 24Z O26 N05 SING N N 46 24Z O24 H19 SING N N 47 # 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 24Z SMILES ACDLabs 12.01 "O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O" 24Z SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O" 24Z SMILES CACTVS 3.370 "NC(=O)c1cc(c(NCCCC(O)=O)cc1NCc2cccnc2)[N+]([O-])=O" 24Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O" 24Z SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCC(=O)O" 24Z InChI InChI 1.03 "InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24)" 24Z InChIKey InChI 1.03 UOLGTPNXRYIVCE-UHFFFAOYSA-N # 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 24Z "SYSTEMATIC NAME" ACDLabs 12.01 "4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid" 24Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[[4-aminocarbonyl-2-nitro-5-(pyridin-3-ylmethylamino)phenyl]amino]butanoic 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 24Z "Create component" 2011-04-28 RCSB 24Z "Modify descriptor" 2011-06-04 RCSB #