data_NZM # _chem_comp.id NZM _chem_comp.name "cefixime, bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N5 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-30 _chem_comp.pdbx_modified_date 2019-08-02 _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 455.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZM _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 6P55 _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 NZM OAL O1 O 0 1 N N N 17.199 -27.430 9.603 7.315 3.372 -0.271 OAL NZM 1 NZM CAK C1 C 0 1 N N N 17.052 -27.220 8.374 6.058 2.901 -0.270 CAK NZM 2 NZM OAM O2 O 0 1 N N N 16.529 -28.038 7.574 5.127 3.664 -0.359 OAM NZM 3 NZM CAJ C2 C 0 1 N N N 17.542 -25.892 7.847 5.810 1.418 -0.158 CAJ NZM 4 NZM OAI O3 O 0 1 N N N 17.771 -25.022 8.966 4.404 1.168 -0.179 OAI NZM 5 NZM NAH N1 N 0 1 N N N 16.817 -24.321 9.400 4.061 -0.202 -0.079 NAH NZM 6 NZM CAG C3 C 0 1 N N N 17.036 -23.207 9.944 2.809 -0.562 -0.087 CAG NZM 7 NZM CAD C4 C 0 1 Y N N 15.934 -22.346 10.422 2.453 -1.997 -0.103 CAD NZM 8 NZM CAE C5 C 0 1 Y N N 16.099 -21.096 11.040 3.371 -2.971 0.052 CAE NZM 9 NZM SAF S1 S 0 1 Y N N 14.594 -20.301 11.443 2.547 -4.526 -0.029 SAF NZM 10 NZM CAB C6 C 0 1 Y N N 13.843 -21.702 10.759 1.009 -3.703 -0.269 CAB NZM 11 NZM NAA N2 N 0 1 N N N 12.481 -21.795 10.738 -0.216 -4.329 -0.428 NAA NZM 12 NZM NAC N3 N 0 1 Y N N 14.620 -22.667 10.280 1.199 -2.421 -0.267 NAC NZM 13 NZM CAN C7 C 0 1 N N N 18.361 -22.628 10.118 1.742 0.466 -0.079 CAN NZM 14 NZM OAO O4 O 0 1 N N N 18.931 -22.787 11.185 2.031 1.642 -0.169 OAO NZM 15 NZM N N4 N 0 1 N N N 18.813 -21.904 9.097 0.450 0.096 0.028 N NZM 16 NZM CA C8 C 0 1 N N R 20.037 -21.097 9.175 -0.596 1.114 0.148 CA NZM 17 NZM C C9 C 0 1 N N N 19.717 -19.864 8.390 -0.742 1.517 1.592 C NZM 18 NZM O O5 O 0 1 N N N 18.698 -19.585 7.796 -0.044 1.007 2.435 O NZM 19 NZM CB C10 C 0 1 N N R 21.360 -21.591 8.573 -1.923 0.544 -0.359 CB NZM 20 NZM NAU N5 N 0 1 N N N 21.415 -21.047 7.209 -2.990 1.541 -0.196 NAU NZM 21 NZM SBB S2 S 0 1 N N N 21.582 -23.331 8.628 -2.389 -0.915 0.628 SBB NZM 22 NZM CBA C11 C 0 1 N N N 20.682 -23.801 7.187 -4.016 -1.317 -0.077 CBA NZM 23 NZM CAZ C12 C 0 1 N N N 21.123 -23.013 5.948 -4.824 -0.060 -0.220 CAZ NZM 24 NZM CBC C13 C 0 1 N N N 21.250 -23.736 4.655 -6.277 -0.202 -0.301 CBC NZM 25 NZM CBD C14 C 0 1 N N N 20.923 -25.015 4.500 -6.838 -1.405 -0.165 CBD NZM 26 NZM CAV C15 C 0 1 N N N 21.374 -21.679 6.018 -4.325 1.177 -0.279 CAV NZM 27 NZM CAW C16 C 0 1 N N N 21.643 -20.780 4.880 -5.294 2.267 -0.450 CAW NZM 28 NZM OAX O6 O 0 1 N N N 22.462 -19.849 5.030 -5.872 2.832 0.630 OAX NZM 29 NZM OAY O7 O 0 1 N N N 21.040 -20.877 3.786 -5.575 2.661 -1.565 OAY NZM 30 NZM H1 H1 H 0 1 N N N 16.857 -28.289 9.821 7.424 4.331 -0.345 H1 NZM 31 NZM H2 H2 H 0 1 N N N 18.479 -26.036 7.289 6.283 0.907 -0.997 H2 NZM 32 NZM H3 H3 H 0 1 N N N 16.784 -25.452 7.183 6.231 1.049 0.777 H3 NZM 33 NZM H4 H4 H 0 1 N N N 17.067 -20.665 11.248 4.431 -2.824 0.200 H4 NZM 34 NZM H5 H5 H 0 1 N N N 12.212 -22.664 10.323 -0.271 -5.298 -0.413 H5 NZM 35 NZM H6 H6 H 0 1 N N N 12.129 -21.749 11.673 -1.018 -3.799 -0.556 H6 NZM 36 NZM H7 H7 H 0 1 N N N 18.297 -21.910 8.240 0.213 -0.845 0.026 H7 NZM 37 NZM H8 H8 H 0 1 N N N 20.218 -20.814 10.223 -0.324 1.986 -0.447 H8 NZM 38 NZM H9 H9 H 0 1 N N N 20.500 -19.122 8.347 -1.471 2.263 1.874 H9 NZM 39 NZM H10 H10 H 0 1 N N N 22.185 -21.165 9.162 -1.830 0.268 -1.410 H10 NZM 40 NZM H11 H11 H 0 1 N N N 19.612 -23.617 7.362 -3.883 -1.777 -1.057 H11 NZM 41 NZM H12 H12 H 0 1 N N N 20.844 -24.873 7.002 -4.536 -2.011 0.583 H12 NZM 42 NZM H14 H14 H 0 1 N N N 21.627 -23.195 3.799 -6.896 0.667 -0.470 H14 NZM 43 NZM H15 H15 H 0 1 N N N 21.037 -25.488 3.536 -7.911 -1.510 -0.225 H15 NZM 44 NZM H16 H16 H 0 1 N N N 20.544 -25.581 5.338 -6.219 -2.274 0.004 H16 NZM 45 NZM H17 H17 H 0 1 N N N 22.499 -19.328 4.236 -6.503 3.546 0.468 H17 NZM 46 NZM H18 H18 H 0 1 N N N 22.275 -20.538 7.185 -2.758 2.468 -0.026 H18 NZM 47 # # 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 NZM OAY CAW DOUB N N 1 NZM CBD CBC DOUB N N 2 NZM CBC CAZ SING N N 3 NZM CAW OAX SING N N 4 NZM CAW CAV SING N N 5 NZM CAZ CAV DOUB N N 6 NZM CAZ CBA SING N N 7 NZM CAV NAU SING N N 8 NZM CBA SBB SING N N 9 NZM NAU CB SING N N 10 NZM OAM CAK DOUB N N 11 NZM O C DOUB N N 12 NZM CAJ CAK SING N N 13 NZM CAJ OAI SING N N 14 NZM CAK OAL SING N N 15 NZM C CA SING N N 16 NZM CB SBB SING N N 17 NZM CB CA SING N N 18 NZM OAI NAH SING N N 19 NZM N CA SING N N 20 NZM N CAN SING N N 21 NZM NAH CAG DOUB N Z 22 NZM CAG CAN SING N N 23 NZM CAG CAD SING N N 24 NZM CAN OAO DOUB N N 25 NZM NAC CAD SING Y N 26 NZM NAC CAB DOUB Y N 27 NZM CAD CAE DOUB Y N 28 NZM NAA CAB SING N N 29 NZM CAB SAF SING Y N 30 NZM CAE SAF SING Y N 31 NZM OAL H1 SING N N 32 NZM CAJ H2 SING N N 33 NZM CAJ H3 SING N N 34 NZM CAE H4 SING N N 35 NZM NAA H5 SING N N 36 NZM NAA H6 SING N N 37 NZM N H7 SING N N 38 NZM CA H8 SING N N 39 NZM C H9 SING N N 40 NZM CB H10 SING N N 41 NZM CBA H11 SING N N 42 NZM CBA H12 SING N N 43 NZM CBC H14 SING N N 44 NZM CBD H15 SING N N 45 NZM CBD H16 SING N N 46 NZM OAX H17 SING N N 47 NZM NAU H18 SING N N 48 # # 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 NZM SMILES ACDLabs 12.01 "OC(=O)CO\N=C(/C(=O)NC(C=O)C1SCC(=C(N1)C(O)=O)[C@H]=C)c2csc(N)n2" NZM InChI InChI 1.03 "InChI=1S/C16H17N5O7S2/c1-2-7-5-29-14(20-11(7)15(26)27)8(3-22)18-13(25)12(21-28-4-10(23)24)9-6-30-16(17)19-9/h2-3,6,8,14,20H,1,4-5H2,(H2,17,19)(H,18,25)(H,23,24)(H,26,27)/b21-12-/t8-,14-/m1/s1" NZM InChIKey InChI 1.03 LIFBJXSMIMSLKH-VSOMHRBSSA-N NZM SMILES_CANONICAL CACTVS 3.385 "Nc1scc(n1)/C(=N/OCC(O)=O)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C=C)C(O)=O" NZM SMILES CACTVS 3.385 "Nc1scc(n1)C(=NOCC(O)=O)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)C=C)C(O)=O" NZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)O" NZM SMILES "OpenEye OEToolkits" 2.0.7 "C=CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOCC(=O)O)c2csc(n2)N)C(=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 NZM "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1R)-1-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-2-oxoethyl]-5-ethenyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" NZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-oxoethyloxyimino)ethanoyl]amino]-2-oxidanylidene-ethyl]-5-ethenyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic 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 NZM "Create component" 2019-05-30 RCSB NZM "Initial release" 2019-08-07 RCSB ##