data_NZV # _chem_comp.id NZV _chem_comp.name "ceftriaxone, bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N8 O8 S3" _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 572.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZV _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 6P54 _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 NZV OBJ O1 O 0 1 N Y N 2.802 23.151 11.513 4.970 -2.118 0.674 OBJ NZV 1 NZV CAK C1 C 0 1 N N N 3.549 22.930 10.563 4.704 -0.960 0.421 CAK NZV 2 NZV CAD C2 C 0 1 N N N 4.900 23.467 10.521 5.761 0.076 0.493 CAD NZV 3 NZV CAE C3 C 0 1 Y N N 5.985 22.645 11.054 5.469 1.462 0.069 CAE NZV 4 NZV CAF C4 C 0 1 Y N N 5.767 21.414 11.643 6.420 2.415 0.007 CAF NZV 5 NZV SAG S1 S 0 1 Y N N 7.198 20.598 12.167 5.668 3.912 -0.538 SAG NZV 6 NZV CAH C5 C 0 1 Y N N 8.035 21.974 11.537 4.109 3.099 -0.633 CAH NZV 7 NZV NAI N1 N 0 1 N N N 9.394 22.023 11.617 2.921 3.693 -1.026 NAI NZV 8 NZV NAJ N2 N 0 1 Y N N 7.304 22.949 10.975 4.245 1.858 -0.285 NAJ NZV 9 NZV NAC N3 N 0 1 N N N 5.169 24.553 9.974 6.949 -0.234 0.930 NAC NZV 10 NZV OAB O2 O 0 1 N N N 4.223 25.221 9.499 7.197 -1.530 1.446 OAB NZV 11 NZV CAA C6 C 0 1 N N N 4.464 26.097 8.415 8.541 -1.731 1.889 CAA NZV 12 NZV N N4 N 0 1 N N N 3.190 22.194 9.511 3.449 -0.618 0.069 N NZV 13 NZV CA C7 C 0 1 N N R 1.921 21.452 9.464 2.382 -1.621 0.094 CA NZV 14 NZV C C8 C 0 1 N N N 2.178 20.161 8.707 2.382 -2.388 -1.203 C NZV 15 NZV O O3 O 0 1 N N N 3.271 19.852 8.298 3.191 -2.123 -2.061 O NZV 16 NZV CB C9 C 0 1 N N R 0.619 21.968 8.839 1.031 -0.926 0.275 CB NZV 17 NZV SAV S2 S 0 1 N N N 0.370 23.713 8.889 0.738 0.228 -1.105 SAV NZV 18 NZV CAU C10 C 0 1 N N N 1.409 24.239 7.548 -0.945 0.806 -0.732 CAU NZV 19 NZV NAO N5 N 0 1 N N N 0.572 21.476 7.467 -0.052 -1.920 0.248 NAO NZV 20 NZV CAP C11 C 0 1 N N N 0.752 22.125 6.317 -1.372 -1.531 0.063 CAP NZV 21 NZV CAQ C12 C 0 1 N N N 0.512 21.267 5.132 -2.402 -2.537 0.383 CAQ NZV 22 NZV OAR O4 O 0 1 N N N -0.470 20.467 5.107 -2.818 -3.400 -0.564 OAR NZV 23 NZV OAS O5 O 0 1 N N N 1.284 21.333 4.157 -2.875 -2.587 1.501 OAS NZV 24 NZV CAT C13 C 0 1 N N N 1.115 23.431 6.279 -1.806 -0.368 -0.364 CAT NZV 25 NZV CAW C14 C 0 1 N N N 1.269 24.147 4.936 -3.297 -0.197 -0.499 CAW NZV 26 NZV SAX S3 S 0 1 N N N 0.221 25.564 4.714 -3.932 0.706 0.936 SAX NZV 27 NZV CAY C15 C 0 1 N N N 1.101 26.960 5.220 -5.597 0.760 0.539 CAY NZV 28 NZV NBD N6 N 0 1 N N N 0.546 28.271 5.299 -6.457 1.377 1.393 NBD NZV 29 NZV CBE C16 C 0 1 N N N -0.856 28.549 4.946 -5.944 1.979 2.626 CBE NZV 30 NZV NAZ N7 N 0 1 N N N 2.402 26.798 5.573 -6.005 0.204 -0.591 NAZ NZV 31 NZV CBA C17 C 0 1 N N N 3.167 27.834 5.981 -7.292 0.222 -0.941 CBA NZV 32 NZV OBG O6 O 0 1 N N N 4.356 27.616 6.278 -7.655 -0.293 -1.983 OBG NZV 33 NZV CBB C18 C 0 1 N N N 2.644 29.119 6.067 -8.284 0.884 -0.035 CBB NZV 34 NZV NBC N8 N 0 1 N N N 1.352 29.340 5.739 -7.827 1.445 1.108 NBC NZV 35 NZV OBF O7 O 0 1 N N N 3.368 30.058 6.444 -9.463 0.920 -0.321 OBF NZV 36 NZV H1 H1 H 0 1 N N N 4.779 20.994 11.766 7.464 2.283 0.250 H1 NZV 37 NZV H2 H2 H 0 1 N N N 9.722 22.872 11.203 2.907 4.630 -1.276 H2 NZV 38 NZV H3 H3 H 0 1 N N N 9.673 21.991 12.577 2.104 3.172 -1.052 H3 NZV 39 NZV H4 H4 H 0 1 N N N 3.526 26.597 8.131 8.649 -2.747 2.269 H4 NZV 40 NZV H5 H5 H 0 1 N N N 5.206 26.852 8.712 9.225 -1.580 1.054 H5 NZV 41 NZV H6 H6 H 0 1 N N N 4.847 25.523 7.558 8.772 -1.020 2.681 H6 NZV 42 NZV H7 H7 H 0 1 N N N 3.806 22.145 8.725 3.252 0.293 -0.201 H7 NZV 43 NZV H8 H8 H 0 1 N N N 1.676 21.165 10.497 2.550 -2.309 0.923 H8 NZV 44 NZV H10 H10 H 0 1 N N N -0.221 21.535 9.401 1.016 -0.384 1.221 H10 NZV 45 NZV H11 H11 H 0 1 N N N 2.462 24.095 7.831 -0.912 1.507 0.102 H11 NZV 46 NZV H12 H12 H 0 1 N N N 1.226 25.305 7.347 -1.362 1.303 -1.608 H12 NZV 47 NZV H13 H13 H 0 1 N N N -0.475 19.996 4.282 -3.495 -4.042 -0.307 H13 NZV 48 NZV H15 H15 H 0 1 N N N 1.041 23.426 4.137 -3.518 0.362 -1.408 H15 NZV 49 NZV H16 H16 H 0 1 N N N 2.314 24.478 4.844 -3.772 -1.177 -0.550 H16 NZV 50 NZV H17 H17 H 0 1 N N N -1.063 29.621 5.082 -5.670 3.017 2.438 H17 NZV 51 NZV H18 H18 H 0 1 N N N -1.032 28.272 3.896 -6.714 1.941 3.397 H18 NZV 52 NZV H19 H19 H 0 1 N N N -1.521 27.962 5.596 -5.066 1.426 2.962 H19 NZV 53 NZV H20 H20 H 0 1 N N N 0.968 30.261 5.808 -8.437 1.887 1.719 H20 NZV 54 NZV O1 O8 O 0 1 N N N 1.453 19.158 9.219 1.485 -3.365 -1.406 O1 NZV 55 NZV H9 H9 H 0 1 N N N -0.341 21.078 7.382 0.159 -2.860 0.360 H9 NZV 56 NZV H14 H14 H 0 1 N N N 1.949 18.349 9.167 1.524 -3.829 -2.253 H14 NZV 57 # # 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 NZV OAS CAQ DOUB N N 1 NZV SAX CAW SING N N 2 NZV SAX CAY SING N N 3 NZV CAW CAT SING N N 4 NZV CBE NBD SING N N 5 NZV OAR CAQ SING N N 6 NZV CAQ CAP SING N N 7 NZV CAY NBD SING N N 8 NZV CAY NAZ DOUB N N 9 NZV NBD NBC SING N N 10 NZV NAZ CBA SING N N 11 NZV NBC CBB SING N N 12 NZV CBA CBB SING N N 13 NZV CBA OBG DOUB N N 14 NZV CBB OBF DOUB N N 15 NZV CAT CAP DOUB N N 16 NZV CAT CAU SING N N 17 NZV CAP NAO SING N N 18 NZV NAO CB SING N N 19 NZV CAU SAV SING N N 20 NZV O C DOUB N N 21 NZV CAA OAB SING N N 22 NZV C CA SING N N 23 NZV CB SAV SING N N 24 NZV CB CA SING N N 25 NZV CA N SING N N 26 NZV OAB NAC SING N N 27 NZV N CAK SING N N 28 NZV NAC CAD DOUB N Z 29 NZV CAD CAK SING N N 30 NZV CAD CAE SING N N 31 NZV CAK OBJ DOUB N N 32 NZV NAJ CAE SING Y N 33 NZV NAJ CAH DOUB Y N 34 NZV CAE CAF DOUB Y N 35 NZV CAH NAI SING N N 36 NZV CAH SAG SING Y N 37 NZV CAF SAG SING Y N 38 NZV CAF H1 SING N N 39 NZV NAI H2 SING N N 40 NZV NAI H3 SING N N 41 NZV CAA H4 SING N N 42 NZV CAA H5 SING N N 43 NZV CAA H6 SING N N 44 NZV N H7 SING N N 45 NZV CA H8 SING N N 46 NZV CB H10 SING N N 47 NZV CAU H11 SING N N 48 NZV CAU H12 SING N N 49 NZV OAR H13 SING N N 50 NZV CAW H15 SING N N 51 NZV CAW H16 SING N N 52 NZV CBE H17 SING N N 53 NZV CBE H18 SING N N 54 NZV CBE H19 SING N N 55 NZV NBC H20 SING N N 56 NZV C O1 SING N N 57 NZV NAO H9 SING N N 58 NZV O1 H14 SING N N 59 # # 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 NZV SMILES ACDLabs 12.01 "O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C" NZV InChI InChI 1.03 "InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1" NZV InChIKey InChI 1.03 DQDUICUGMZVNPK-KQSJCSLWSA-N NZV SMILES_CANONICAL CACTVS 3.385 "CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3" NZV SMILES CACTVS 3.385 "CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3" NZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O" NZV SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(SC2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)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 NZV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" NZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-[[2-methyl-5,6-bis(oxidanylidene)-1~{H}-1,2,4-triazin-3-yl]sulfanylmethyl]-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 NZV "Create component" 2019-05-30 RCSB NZV "Other modification" 2019-05-30 RCSB NZV "Initial release" 2019-08-07 RCSB ##