data_ZMH
# 
_chem_comp.id                                    ZMH 
_chem_comp.name                                  "(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 Br F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-15 
_chem_comp.pdbx_modified_date                    2023-04-07 
_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                        454.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZMH 
_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        8GIH 
_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 
ZMH C10  C1  C  0 1 Y N N 149.649 -58.047 125.671 -2.406 2.135  0.111  C10  ZMH 1  
ZMH C20  C2  C  0 1 Y N N 144.047 -59.078 123.955 2.749  -2.097 -0.426 C20  ZMH 2  
ZMH C24  C3  C  0 1 N N R 144.773 -61.981 120.793 5.932  0.667  -1.633 C24  ZMH 3  
ZMH C26  C4  C  0 1 N N N 144.854 -63.391 121.321 4.922  1.627  -1.004 C26  ZMH 4  
ZMH C28  C5  C  0 1 N N N 145.565 -64.876 123.157 5.806  2.734  1.096  C28  ZMH 5  
ZMH C02  C6  C  0 1 N N N 144.963 -62.657 123.804 4.344  0.772  1.191  C02  ZMH 6  
ZMH C03  C7  C  0 1 Y N N 144.509 -61.242 123.657 3.842  -0.404 0.449  C03  ZMH 7  
ZMH C04  C8  C  0 1 Y N N 144.628 -60.214 124.571 2.647  -1.045 0.500  C04  ZMH 8  
ZMH C05  C9  C  0 1 N N N 145.217 -60.135 125.952 1.418  -0.777 1.328  C05  ZMH 9  
ZMH C07  C10 C  0 1 N N N 146.689 -58.210 126.390 -0.896 -1.104 0.577  C07  ZMH 10 
ZMH C09  C11 C  0 1 Y N N 149.081 -58.950 126.562 -2.341 0.779  0.405  C09  ZMH 11 
ZMH C11  C12 C  0 1 Y N N 150.991 -57.748 125.704 -3.603 2.700  -0.280 C11  ZMH 12 
ZMH C12  C13 C  0 1 Y N N 151.791 -58.374 126.619 -4.740 1.916  -0.381 C12  ZMH 13 
ZMH C14  C14 C  0 1 Y N N 151.266 -59.292 127.503 -4.679 0.563  -0.089 C14  ZMH 14 
ZMH C16  C15 C  0 1 Y N N 149.911 -59.584 127.481 -3.482 -0.006 0.304  C16  ZMH 15 
ZMH C18  C16 C  0 1 N N N 144.209 -57.908 126.119 0.628  -3.017 0.451  C18  ZMH 16 
ZMH C19  C17 C  0 1 N N N 143.944 -57.728 124.608 1.637  -3.076 -0.703 C19  ZMH 17 
ZMH C23  C18 C  0 1 N N N 143.513 -61.352 121.344 5.968  -0.642 -0.836 C23  ZMH 18 
ZMH F13  F1  F  0 1 N N N 153.101 -58.055 126.606 -5.911 2.471  -0.765 F13  ZMH 19 
ZMH F25  F2  F  0 1 N N N 144.723 -62.063 119.384 7.202  1.255  -1.621 F25  ZMH 20 
ZMH N06  N1  N  0 1 N N N 145.427 -58.700 126.194 0.335  -1.615 0.777  N06  ZMH 21 
ZMH N08  N2  N  0 1 N N N 147.697 -59.154 126.398 -1.128 0.204  0.802  N08  ZMH 22 
ZMH N21  N3  N  0 1 Y N N 143.596 -59.368 122.761 3.937  -2.040 -0.963 N21  ZMH 23 
ZMH N22  N4  N  0 1 Y N N 143.872 -60.697 122.579 4.609  -1.054 -0.484 N22  ZMH 24 
ZMH N27  N5  N  0 1 N N N 145.098 -63.543 122.759 5.009  1.691  0.446  N27  ZMH 25 
ZMH O01  O1  O  0 1 N N N 145.242 -63.081 124.917 4.168  0.908  2.387  O01  ZMH 26 
ZMH O17  O2  O  0 1 N N N 146.875 -57.007 126.566 -1.798 -1.824 0.193  O17  ZMH 27 
ZMH BR15 BR1 BR 0 0 N N N 152.401 -60.165 128.779 -6.233 -0.505 -0.226 BR15 ZMH 28 
ZMH H1   H1  H  0 1 N N N 149.021 -57.568 124.934 -1.520 2.748  0.194  H1   ZMH 29 
ZMH H2   H2  H  0 1 N N N 145.650 -61.408 121.127 5.640  0.457  -2.662 H2   ZMH 30 
ZMH H3   H3  H  0 1 N N N 143.900 -63.889 121.090 5.091  2.625  -1.409 H3   ZMH 31 
ZMH H4   H4  H  0 1 N N N 145.671 -63.900 120.789 3.918  1.306  -1.280 H4   ZMH 32 
ZMH H5   H5  H  0 1 N N N 145.722 -64.900 124.246 5.181  3.608  1.279  H5   ZMH 33 
ZMH H6   H6  H  0 1 N N N 144.811 -65.627 122.878 6.193  2.358  2.044  H6   ZMH 34 
ZMH H7   H7  H  0 1 N N N 146.513 -65.100 122.645 6.639  3.011  0.449  H7   ZMH 35 
ZMH H8   H8  H  0 1 N N N 144.521 -60.555 126.694 1.604  -1.047 2.367  H8   ZMH 36 
ZMH H9   H9  H  0 1 N N N 146.172 -60.679 125.997 1.145  0.276  1.258  H9   ZMH 37 
ZMH H10  H10 H  0 1 N N N 151.408 -57.028 125.016 -3.653 3.754  -0.508 H10  ZMH 38 
ZMH H11  H11 H  0 1 N N N 149.501 -60.302 128.176 -3.434 -1.061 0.531  H11  ZMH 39 
ZMH H12  H12 H  0 1 N N N 144.352 -56.932 126.606 -0.292 -3.521 0.156  H12  ZMH 40 
ZMH H13  H13 H  0 1 N N N 143.373 -58.438 126.598 1.049  -3.513 1.326  H13  ZMH 41 
ZMH H14  H14 H  0 1 N N N 144.692 -57.046 124.176 1.140  -2.811 -1.636 H14  ZMH 42 
ZMH H15  H15 H  0 1 N N N 142.937 -57.314 124.452 2.047  -4.083 -0.779 H15  ZMH 43 
ZMH H16  H16 H  0 1 N N N 143.114 -60.617 120.629 6.437  -1.420 -1.439 H16  ZMH 44 
ZMH H17  H17 H  0 1 N N N 142.756 -62.127 121.534 6.549  -0.495 0.075  H17  ZMH 45 
ZMH H18  H18 H  0 1 N N N 147.408 -60.103 126.271 -0.454 0.748  1.239  H18  ZMH 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 
ZMH F25 C24  SING N N 1  
ZMH C24 C26  SING N N 2  
ZMH C24 C23  SING N N 3  
ZMH C26 N27  SING N N 4  
ZMH C23 N22  SING N N 5  
ZMH N22 N21  SING Y N 6  
ZMH N22 C03  SING Y N 7  
ZMH N27 C28  SING N N 8  
ZMH N27 C02  SING N N 9  
ZMH N21 C20  DOUB Y N 10 
ZMH C03 C02  SING N N 11 
ZMH C03 C04  DOUB Y N 12 
ZMH C02 O01  DOUB N N 13 
ZMH C20 C04  SING Y N 14 
ZMH C20 C19  SING N N 15 
ZMH C04 C05  SING N N 16 
ZMH C19 C18  SING N N 17 
ZMH C10 C11  DOUB Y N 18 
ZMH C10 C09  SING Y N 19 
ZMH C11 C12  SING Y N 20 
ZMH C05 N06  SING N N 21 
ZMH C18 N06  SING N N 22 
ZMH N06 C07  SING N N 23 
ZMH C07 N08  SING N N 24 
ZMH C07 O17  DOUB N N 25 
ZMH N08 C09  SING N N 26 
ZMH C09 C16  DOUB Y N 27 
ZMH F13 C12  SING N N 28 
ZMH C12 C14  DOUB Y N 29 
ZMH C16 C14  SING Y N 30 
ZMH C14 BR15 SING N N 31 
ZMH C10 H1   SING N N 32 
ZMH C24 H2   SING N N 33 
ZMH C26 H3   SING N N 34 
ZMH C26 H4   SING N N 35 
ZMH C28 H5   SING N N 36 
ZMH C28 H6   SING N N 37 
ZMH C28 H7   SING N N 38 
ZMH C05 H8   SING N N 39 
ZMH C05 H9   SING N N 40 
ZMH C11 H10  SING N N 41 
ZMH C16 H11  SING N N 42 
ZMH C18 H12  SING N N 43 
ZMH C18 H13  SING N N 44 
ZMH C19 H14  SING N N 45 
ZMH C19 H15  SING N N 46 
ZMH C23 H16  SING N N 47 
ZMH C23 H17  SING N N 48 
ZMH N08 H18  SING N N 49 
# 
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 
ZMH SMILES           ACDLabs              12.01 "Fc1ccc(cc1Br)NC(=O)N1Cc2c3C(=O)N(C)CC(F)Cn3nc2CC1"                                                                                                             
ZMH InChI            InChI                1.06  "InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1" 
ZMH InChIKey         InChI                1.06  HKVGNSIAARSCKF-SNVBAGLBSA-N                                                                                                                                     
ZMH SMILES_CANONICAL CACTVS               3.385 "CN1C[C@@H](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4"                                                                                                        
ZMH SMILES           CACTVS               3.385 "CN1C[CH](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4"                                                                                                          
ZMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H](Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F"                                                                                                     
ZMH SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CC(Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F"                                                                                                         
# 
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 
ZMH "SYSTEMATIC NAME" ACDLabs              12.01 "(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide"       
ZMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(11~{R})-~{N}-(3-bromanyl-4-fluoranyl-phenyl)-11-fluoranyl-13-methyl-14-oxidanylidene-4,8,9,13-tetrazatricyclo[7.5.0.0^{2,7}]tetradeca-1,7-diene-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZMH "Create component" 2023-03-15 RCSB 
ZMH "Initial release"  2023-04-12 RCSB 
# 
