data_8NV
# 
_chem_comp.id                                    8NV 
_chem_comp.name                                  "7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-22 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        411.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8NV 
_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        5UVT 
_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 
8NV C4   C1  C 0 1 Y N N -14.668 -10.958 -22.196 3.890  -0.150 1.714  C4   8NV 1  
8NV C5   C2  C 0 1 Y N N -17.463 -7.623  -21.240 -0.222 -0.076 -0.019 C5   8NV 2  
8NV C6   C3  C 0 1 Y N N -15.388 -9.123  -21.169 2.174  0.645  0.583  C6   8NV 3  
8NV C7   C4  C 0 1 Y N N -15.681 -10.013 -22.221 2.643  -0.457 1.276  C7   8NV 4  
8NV C8   C5  C 0 1 Y N N -17.892 -7.847  -22.547 0.023  -1.425 0.005  C8   8NV 5  
8NV C10  C6  C 0 1 Y N N -14.217 -9.507  -20.560 3.190  1.622  0.574  C10  8NV 6  
8NV C13  C7  C 0 1 N N N -13.584 -8.790  -19.501 2.955  2.856  -0.065 C13  8NV 7  
8NV C15  C8  C 0 1 N N N -16.005 -7.188  -26.564 4.053  -3.718 -1.721 C15  8NV 8  
8NV C17  C9  C 0 1 N N N -15.531 -7.883  -25.320 3.127  -3.317 -0.571 C17  8NV 9  
8NV C20  C10 C 0 1 N N N -13.710 -6.781  -18.169 1.464  4.372  -1.208 C20  8NV 10 
8NV C21  C11 C 0 1 N N N -16.091 -7.484  -24.013 2.013  -2.314 -0.878 C21  8NV 11 
8NV C22  C12 C 0 1 N N N -20.902 -4.627  -19.341 -4.867 0.264  1.183  C22  8NV 12 
8NV C1   C13 C 0 1 Y N N -19.188 -7.541  -22.930 -1.081 -2.280 -0.225 C1   8NV 13 
8NV C2   C14 C 0 1 Y N N -20.108 -7.060  -22.028 -2.350 -1.787 -0.394 C2   8NV 14 
8NV C3   C15 C 0 1 Y N N -18.407 -7.179  -20.328 -1.523 0.430  -0.153 C3   8NV 15 
8NV C9   C16 C 0 1 Y N N -19.704 -6.897  -20.724 -2.587 -0.424 -0.341 C9   8NV 16 
8NV C11  C17 C 0 1 N N N -15.507 -7.279  -19.767 0.709  2.163  -0.561 C11  8NV 17 
8NV C12  C18 C 0 1 N N N -16.101 -7.985  -20.748 0.865  0.928  -0.007 C12  8NV 18 
8NV C14  C19 C 0 1 N N N -16.810 -9.837  -23.161 1.955  -1.789 1.468  C14  8NV 19 
8NV C16  C20 C 0 1 N N N -14.656 -6.870  -25.987 4.568  -2.805 -0.606 C16  8NV 20 
8NV C18  C21 C 0 1 N N N -19.640 -4.141  -18.672 -6.338 0.683  1.156  C18  8NV 21 
8NV C19  C22 C 0 1 N N N -22.074 -4.282  -18.451 -4.742 -1.121 1.822  C19  8NV 22 
8NV N23  N1  N 0 1 Y N N -13.805 -10.659 -21.170 4.234  1.100  1.276  N23  8NV 23 
8NV N24  N2  N 0 1 N N N -17.102 -8.427  -23.553 1.163  -2.147 0.309  N24  8NV 24 
8NV N25  N3  N 0 1 N N N -14.275 -7.622  -19.201 1.724  3.073  -0.583 N25  8NV 25 
8NV O26  O1  O 0 1 N N N -12.532 -9.146  -18.969 3.832  3.700  -0.147 O26  8NV 26 
8NV O27  O2  O 0 1 N N N -22.175 -6.799  -20.050 -4.904 -0.783 -1.271 O27  8NV 27 
8NV O28  O3  O 0 1 N N N -20.457 -6.960  -18.242 -4.040 1.522  -1.020 O28  8NV 28 
8NV S29  S1  S 0 1 N N N -20.887 -6.386  -19.502 -4.223 0.207  -0.512 S29  8NV 29 
8NV H4   H1  H 0 1 N N N -14.572 -11.794 -22.873 4.513  -0.791 2.320  H4   8NV 30 
8NV H151 H2  H 0 0 N N N -16.082 -7.744  -27.510 4.417  -4.745 -1.740 H151 8NV 31 
8NV H152 H3  H 0 0 N N N -16.817 -6.448  -26.506 3.869  -3.266 -2.696 H152 8NV 32 
8NV H17  H4  H 0 1 N N N -15.235 -8.936  -25.432 2.881  -4.081 0.167  H17  8NV 33 
8NV H203 H5  H 0 0 N N N -14.347 -5.895  -18.028 2.361  4.989  -1.150 H203 8NV 34 
8NV H201 H6  H 0 0 N N N -13.653 -7.345  -17.227 1.192  4.225  -2.253 H201 8NV 35 
8NV H202 H7  H 0 0 N N N -12.700 -6.463  -18.467 0.647  4.870  -0.687 H202 8NV 36 
8NV H211 H8  H 0 0 N N N -15.278 -7.443  -23.273 2.453  -1.354 -1.147 H211 8NV 37 
8NV H212 H9  H 0 0 N N N -16.549 -6.488  -24.110 1.410  -2.683 -1.708 H212 8NV 38 
8NV H1   H11 H 0 1 N N N -19.482 -7.683  -23.959 -0.921 -3.347 -0.268 H1   8NV 39 
8NV H2   H12 H 0 1 N N N -21.115 -6.818  -22.334 -3.170 -2.467 -0.568 H2   8NV 40 
8NV H3   H13 H 0 1 N N N -18.127 -7.051  -19.293 -1.692 1.496  -0.109 H3   8NV 41 
8NV H11  H14 H 0 1 N N N -16.010 -6.398  -19.396 -0.244 2.428  -0.994 H11  8NV 42 
8NV H142 H15 H 0 0 N N N -16.581 -10.403 -24.076 2.709  -2.558 1.637  H142 8NV 43 
8NV H141 H16 H 0 0 N N N -17.713 -10.252 -22.689 1.304  -1.731 2.341  H141 8NV 44 
8NV H162 H17 H 0 0 N N N -13.744 -7.192  -26.512 5.271  -3.232 0.109  H162 8NV 45 
8NV H161 H18 H 0 0 N N N -14.479 -5.896  -25.508 4.723  -1.754 -0.848 H161 8NV 46 
8NV H181 H19 H 0 0 N N N -18.773 -4.382  -19.304 -6.725 0.717  2.175  H181 8NV 47 
8NV H183 H20 H 0 0 N N N -19.697 -3.052  -18.529 -6.427 1.669  0.701  H183 8NV 48 
8NV H182 H21 H 0 0 N N N -19.530 -4.634  -17.695 -6.911 -0.039 0.574  H182 8NV 49 
8NV H191 H22 H 0 0 N N N -23.006 -4.628  -18.921 -5.129 -1.087 2.840  H191 8NV 50 
8NV H192 H23 H 0 0 N N N -21.951 -4.774  -17.475 -5.315 -1.842 1.240  H192 8NV 51 
8NV H193 H24 H 0 0 N N N -22.118 -3.192  -18.309 -3.694 -1.419 1.841  H193 8NV 52 
8NV H23  H25 H 0 1 N N N -13.003 -11.198 -20.911 5.082  1.542  1.438  H23  8NV 53 
8NV H5   H26 H 0 1 N N N -21.018 -4.191  -20.344 -4.294 0.986  1.765  H5   8NV 54 
# 
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 
8NV C4  C7   DOUB Y N 1  
8NV C4  N23  SING Y N 2  
8NV C5  C8   DOUB Y N 3  
8NV C5  C3   SING Y N 4  
8NV C5  C12  SING N N 5  
8NV C6  C7   SING Y N 6  
8NV C6  C10  DOUB Y N 7  
8NV C6  C12  SING N N 8  
8NV C7  C14  SING N N 9  
8NV C8  C1   SING Y N 10 
8NV C8  N24  SING N N 11 
8NV C10 C13  SING N N 12 
8NV C10 N23  SING Y N 13 
8NV C13 N25  SING N N 14 
8NV C13 O26  DOUB N N 15 
8NV C15 C17  SING N N 16 
8NV C15 C16  SING N N 17 
8NV C17 C21  SING N N 18 
8NV C17 C16  SING N N 19 
8NV C20 N25  SING N N 20 
8NV C21 N24  SING N N 21 
8NV C22 C18  SING N N 22 
8NV C22 C19  SING N N 23 
8NV C22 S29  SING N N 24 
8NV C1  C2   DOUB Y N 25 
8NV C2  C9   SING Y N 26 
8NV C3  C9   DOUB Y N 27 
8NV C9  S29  SING N N 28 
8NV C11 C12  DOUB N N 29 
8NV C11 N25  SING N N 30 
8NV C14 N24  SING N N 31 
8NV O27 S29  DOUB N N 32 
8NV O28 S29  DOUB N N 33 
8NV C4  H4   SING N N 34 
8NV C15 H151 SING N N 35 
8NV C15 H152 SING N N 36 
8NV C17 H17  SING N N 37 
8NV C20 H203 SING N N 38 
8NV C20 H201 SING N N 39 
8NV C20 H202 SING N N 40 
8NV C21 H211 SING N N 41 
8NV C21 H212 SING N N 42 
8NV C1  H1   SING N N 43 
8NV C2  H2   SING N N 44 
8NV C3  H3   SING N N 45 
8NV C11 H11  SING N N 46 
8NV C14 H142 SING N N 47 
8NV C14 H141 SING N N 48 
8NV C16 H162 SING N N 49 
8NV C16 H161 SING N N 50 
8NV C18 H181 SING N N 51 
8NV C18 H183 SING N N 52 
8NV C18 H182 SING N N 53 
8NV C19 H191 SING N N 54 
8NV C19 H192 SING N N 55 
8NV C19 H193 SING N N 56 
8NV N23 H23  SING N N 57 
8NV C22 H5   SING N N 58 
# 
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 
8NV SMILES           ACDLabs              12.01 "c5c3c4c(C(N(C)C=C4c1c(ccc(c1)S(C(C)C)(=O)=O)N(CC2CC2)C3)=O)n5"                                                                                       
8NV InChI            InChI                1.03  "InChI=1S/C22H25N3O3S/c1-13(2)29(27,28)16-6-7-19-17(8-16)18-12-24(3)22(26)21-20(18)15(9-23-21)11-25(19)10-14-4-5-14/h6-9,12-14,23H,4-5,10-11H2,1-3H3" 
8NV InChIKey         InChI                1.03  AVGPVHNCVRTZSA-UHFFFAOYSA-N                                                                                                                           
8NV SMILES_CANONICAL CACTVS               3.385 "CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45"                                                                                      
8NV SMILES           CACTVS               3.385 "CC(C)[S](=O)(=O)c1ccc2N(CC3CC3)Cc4c[nH]c5C(=O)N(C)C=C(c2c1)c45"                                                                                      
8NV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)S(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C"                                                                                        
8NV SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)S(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C"                                                                                        
# 
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 
8NV "SYSTEMATIC NAME" ACDLabs 12.01 "7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8NV "Create component" 2017-02-22 RCSB 
8NV "Initial release"  2017-06-21 RCSB 
# 
