data_5NY
# 
_chem_comp.id                                    5NY 
_chem_comp.name                                  "2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H24 Cl N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-28 
_chem_comp.pdbx_modified_date                    2015-11-13 
_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                        550.014 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5NY 
_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        5EGM 
_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 
5NY CL  CL1 CL 0 0 N N N -13.282 -39.090 -11.238 3.813  -1.677 -1.845 CL  5NY 1  
5NY C25 C1  C  0 1 Y N N -14.629 -40.185 -11.174 3.542  -0.452 -0.646 C25 5NY 2  
5NY C24 C2  C  0 1 Y N N -14.526 -41.287 -10.341 4.529  0.467  -0.361 C24 5NY 3  
5NY C23 C3  C  0 1 Y N N -15.570 -42.214 -10.301 4.312  1.448  0.599  C23 5NY 4  
5NY N2  N1  N  0 1 Y N N -15.458 -43.380 -9.478  5.316  2.379  0.885  N2  5NY 5  
5NY C27 C4  C  0 1 Y N N -14.861 -43.490 -8.262  5.262  3.396  1.792  C27 5NY 6  
5NY N4  N2  N  0 1 Y N N -15.005 -44.692 -7.781  6.406  4.021  1.740  N4  5NY 7  
5NY N3  N3  N  0 1 Y N N -15.712 -45.425 -8.726  7.169  3.467  0.867  N3  5NY 8  
5NY C26 C5  C  0 1 Y N N -15.958 -44.621 -9.722  6.554  2.455  0.318  C26 5NY 9  
5NY C22 C6  C  0 1 Y N N -16.695 -42.025 -11.086 3.099  1.507  1.276  C22 5NY 10 
5NY C21 C7  C  0 1 Y N N -16.790 -40.921 -11.909 2.107  0.593  0.998  C21 5NY 11 
5NY C20 C8  C  0 1 Y N N -15.756 -39.983 -11.977 2.318  -0.392 0.030  C20 5NY 12 
5NY C19 C9  C  0 1 N N N -15.908 -38.896 -12.986 1.258  -1.374 -0.271 C19 5NY 13 
5NY O   O1  O  0 1 N N N -16.233 -39.161 -14.143 1.444  -2.230 -1.114 O   5NY 14 
5NY N1  N4  N  0 1 N N N -15.761 -37.631 -12.539 0.084  -1.321 0.389  N1  5NY 15 
5NY C10 C10 C  0 1 N N S -15.839 -36.436 -13.398 -1.009 -2.222 0.013  C10 5NY 16 
5NY C9  C11 C  0 1 N N N -15.404 -35.252 -12.470 -2.239 -1.917 0.872  C9  5NY 17 
5NY N   N5  N  0 1 Y N N -14.000 -35.444 -12.034 -2.772 -0.599 0.495  N   5NY 18 
5NY C4  C12 C  0 1 Y N N -13.438 -34.987 -10.835 -3.631 0.170  1.228  C4  5NY 19 
5NY C3  C13 C  0 1 Y N N -14.037 -34.267 -9.806  -4.232 -0.032 2.469  C3  5NY 20 
5NY C2  C14 C  0 1 Y N N -13.251 -33.950 -8.705  -5.068 0.970  2.931  C2  5NY 21 
5NY C13 C15 C  0 1 Y N N -17.264 -36.217 -13.935 -0.581 -3.649 0.236  C13 5NY 22 
5NY C18 C16 C  0 1 Y N N -18.368 -36.797 -13.311 0.415  -3.938 1.150  C18 5NY 23 
5NY C17 C17 C  0 1 Y N N -19.654 -36.542 -13.761 0.807  -5.247 1.355  C17 5NY 24 
5NY C16 C18 C  0 1 Y N N -19.860 -35.705 -14.835 0.203  -6.269 0.646  C16 5NY 25 
5NY C15 C19 C  0 1 Y N N -18.779 -35.122 -15.467 -0.793 -5.980 -0.268 C15 5NY 26 
5NY C14 C20 C  0 1 Y N N -17.491 -35.376 -15.023 -1.190 -4.671 -0.468 C14 5NY 27 
5NY C11 C21 C  0 1 N N N -14.783 -36.515 -14.522 -1.353 -2.018 -1.465 C11 5NY 28 
5NY C12 C22 C  0 1 N N N -13.369 -36.844 -14.018 -1.537 -0.519 -1.734 C12 5NY 29 
5NY C8  C23 C  0 1 Y N N -13.055 -36.160 -12.716 -2.462 0.042  -0.678 C8  5NY 30 
5NY C7  C24 C  0 1 Y N N -11.858 -36.188 -11.992 -3.106 1.238  -0.739 C7  5NY 31 
5NY C5  C25 C  0 1 Y N N -12.124 -35.407 -10.785 -3.881 1.354  0.494  C5  5NY 32 
5NY C6  C26 C  0 1 Y N N -11.364 -35.057 -9.672  -4.728 2.350  0.982  C6  5NY 33 
5NY C1  C27 C  0 1 Y N N -11.907 -34.326 -8.626  -5.307 2.126  2.207  C1  5NY 34 
5NY C   C28 C  0 1 N N N -11.067 -33.965 -7.420  -6.231 3.169  2.781  C   5NY 35 
5NY C28 C29 C  0 1 Y N N -10.613 -36.849 -12.343 -3.035 2.226  -1.834 C28 5NY 36 
5NY N8  N6  N  0 1 Y N N -10.403 -37.605 -13.431 -3.678 3.426  -1.888 N8  5NY 37 
5NY N7  N7  N  0 1 Y N N -9.110  -37.967 -13.387 -3.295 3.993  -3.116 N7  5NY 38 
5NY N6  N8  N  0 1 Y N N -8.550  -37.452 -12.322 -2.499 3.154  -3.684 N6  5NY 39 
5NY N5  N9  N  0 1 Y N N -9.465  -36.750 -11.655 -2.332 2.118  -2.944 N5  5NY 40 
5NY H20 H1  H  0 1 N N N -13.648 -41.428 -9.729  5.472  0.425  -0.886 H20 5NY 41 
5NY H22 H2  H  0 1 N N N -14.338 -42.689 -7.762  4.427  3.639  2.433  H22 5NY 42 
5NY H21 H3  H  0 1 N N N -16.488 -44.902 -10.620 6.951  1.800  -0.444 H21 5NY 43 
5NY H19 H4  H  0 1 N N N -17.501 -42.744 -11.054 2.934  2.270  2.022  H19 5NY 44 
5NY H18 H5  H  0 1 N N N -17.677 -40.780 -12.509 1.166  0.639  1.525  H18 5NY 45 
5NY H17 H6  H  0 1 N N N -15.588 -37.496 -11.563 -0.038 -0.686 1.112  H17 5NY 46 
5NY H7  H7  H  0 1 N N N -15.488 -34.305 -13.023 -2.999 -2.680 0.703  H7  5NY 47 
5NY H6  H8  H  0 1 N N N -16.059 -35.221 -11.587 -1.956 -1.909 1.924  H6  5NY 48 
5NY H4  H9  H  0 1 N N N -15.073 -33.966 -9.861  -4.054 -0.929 3.044  H4  5NY 49 
5NY H3  H10 H  0 1 N N N -13.691 -33.398 -7.888  -5.551 0.846  3.890  H3  5NY 50 
5NY H16 H11 H  0 1 N N N -18.219 -37.453 -12.466 0.887  -3.140 1.704  H16 5NY 51 
5NY H15 H12 H  0 1 N N N -20.498 -37.001 -13.267 1.586  -5.473 2.068  H15 5NY 52 
5NY H14 H13 H  0 1 N N N -20.863 -35.505 -15.182 0.510  -7.292 0.805  H14 5NY 53 
5NY H13 H14 H  0 1 N N N -18.938 -34.466 -16.310 -1.269 -6.779 -0.818 H13 5NY 54 
5NY H12 H15 H  0 1 N N N -16.653 -34.917 -15.526 -1.969 -4.446 -1.182 H12 5NY 55 
5NY H9  H16 H  0 1 N N N -14.751 -35.544 -15.037 -0.542 -2.402 -2.085 H9  5NY 56 
5NY H8  H17 H  0 1 N N N -15.089 -37.297 -15.232 -2.276 -2.547 -1.701 H8  5NY 57 
5NY H11 H18 H  0 1 N N N -13.288 -37.932 -13.875 -0.572 -0.015 -1.683 H11 5NY 58 
5NY H10 H19 H  0 1 N N N -12.639 -36.519 -14.774 -1.976 -0.375 -2.721 H10 5NY 59 
5NY H5  H20 H  0 1 N N N -10.329 -35.361 -9.622  -4.919 3.254  0.423  H5  5NY 60 
5NY H2  H21 H  0 1 N N N -10.581 -32.993 -7.589  -5.656 3.874  3.380  H2  5NY 61 
5NY H1  H22 H  0 1 N N N -11.711 -33.903 -6.530  -6.727 3.701  1.969  H1  5NY 62 
5NY H   H23 H  0 1 N N N -10.299 -34.737 -7.264  -6.980 2.685  3.408  H   5NY 63 
5NY H23 H24 H  0 1 N N N -11.073 -37.849 -14.132 -4.273 3.807  -1.222 H23 5NY 64 
# 
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 
5NY C15 C14 DOUB Y N 1  
5NY C15 C16 SING Y N 2  
5NY C14 C13 SING Y N 3  
5NY C16 C17 DOUB Y N 4  
5NY C11 C12 SING N N 5  
5NY C11 C10 SING N N 6  
5NY O   C19 DOUB N N 7  
5NY C12 C8  SING N N 8  
5NY C13 C10 SING N N 9  
5NY C13 C18 DOUB Y N 10 
5NY C17 C18 SING Y N 11 
5NY N8  N7  SING Y N 12 
5NY N8  C28 SING Y N 13 
5NY C10 N1  SING N N 14 
5NY C10 C9  SING N N 15 
5NY N7  N6  DOUB Y N 16 
5NY C19 N1  SING N N 17 
5NY C19 C20 SING N N 18 
5NY C8  N   SING Y N 19 
5NY C8  C7  DOUB Y N 20 
5NY C9  N   SING N N 21 
5NY C28 C7  SING N N 22 
5NY C28 N5  DOUB Y N 23 
5NY N6  N5  SING Y N 24 
5NY N   C4  SING Y N 25 
5NY C7  C5  SING Y N 26 
5NY C20 C21 DOUB Y N 27 
5NY C20 C25 SING Y N 28 
5NY C21 C22 SING Y N 29 
5NY CL  C25 SING N N 30 
5NY C25 C24 DOUB Y N 31 
5NY C22 C23 DOUB Y N 32 
5NY C4  C5  DOUB Y N 33 
5NY C4  C3  SING Y N 34 
5NY C5  C6  SING Y N 35 
5NY C24 C23 SING Y N 36 
5NY C23 N2  SING N N 37 
5NY C3  C2  DOUB Y N 38 
5NY C26 N2  SING Y N 39 
5NY C26 N3  DOUB Y N 40 
5NY C6  C1  DOUB Y N 41 
5NY N2  C27 SING Y N 42 
5NY N3  N4  SING Y N 43 
5NY C2  C1  SING Y N 44 
5NY C1  C   SING N N 45 
5NY C27 N4  DOUB Y N 46 
5NY C24 H20 SING N N 47 
5NY C27 H22 SING N N 48 
5NY C26 H21 SING N N 49 
5NY C22 H19 SING N N 50 
5NY C21 H18 SING N N 51 
5NY N1  H17 SING N N 52 
5NY C9  H7  SING N N 53 
5NY C9  H6  SING N N 54 
5NY C3  H4  SING N N 55 
5NY C2  H3  SING N N 56 
5NY C18 H16 SING N N 57 
5NY C17 H15 SING N N 58 
5NY C16 H14 SING N N 59 
5NY C15 H13 SING N N 60 
5NY C14 H12 SING N N 61 
5NY C11 H9  SING N N 62 
5NY C11 H8  SING N N 63 
5NY C12 H11 SING N N 64 
5NY C12 H10 SING N N 65 
5NY C6  H5  SING N N 66 
5NY C   H2  SING N N 67 
5NY C   H1  SING N N 68 
5NY C   H   SING N N 69 
5NY N8  H23 SING N N 70 
# 
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 
5NY InChI            InChI                1.03  
"InChI=1S/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/m1/s1" 
5NY InChIKey         InChI                1.03  TUCDMISJVGVBLL-GDLZYMKVSA-N 
5NY SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2n3C[C@@](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7" 
5NY SMILES           CACTVS               3.385 "Cc1ccc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7" 
5NY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc2c(c1)c(c3n2C[C@](CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7" 
5NY SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccc2c(c1)c(c3n2CC(CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7" 
# 
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 
5NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5NY "Create component" 2015-10-28 RCSB 
5NY "Initial release"  2015-11-18 RCSB 
# 
