data_9HQ
# 
_chem_comp.id                                    9HQ 
_chem_comp.name                                  "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-24 
_chem_comp.pdbx_modified_date                    2018-02-09 
_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                        437.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HQ 
_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        5O3H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9HQ CBE C1  C  0 1 N N N -18.222 -11.979 -10.603 1.592  5.401  2.836  CBE 9HQ 1  
9HQ CBD C2  C  0 1 N N N -17.692 -10.646 -11.008 0.972  4.892  1.534  CBD 9HQ 2  
9HQ NAZ N1  N  0 1 N N N -17.097 -9.906  -9.957  1.613  3.632  1.148  NAZ 9HQ 3  
9HQ CAX C3  C  0 1 N N N -17.759 -9.051  -9.113  1.226  2.995  0.025  CAX 9HQ 4  
9HQ OBA O1  O  0 1 N N N -18.981 -8.852  -9.194  0.347  3.465  -0.666 OBA 9HQ 5  
9HQ CAW C4  C  0 1 N N R -17.016 -8.342  -8.050  1.886  1.700  -0.372 CAW 9HQ 6  
9HQ CAY C5  C  0 1 N N N -17.304 -8.859  -6.661  3.384  1.933  -0.577 CAY 9HQ 7  
9HQ CAJ C6  C  0 1 N N S -17.197 -6.828  -8.184  1.266  1.190  -1.675 CAJ 9HQ 8  
9HQ NAI N2  N  0 1 N N N -17.074 -6.315  -9.574  -0.163 0.926  -1.475 NAI 9HQ 9  
9HQ CAK C7  C  0 1 Y N N -16.298 -6.068  -7.344  1.921  -0.106 -2.079 CAK 9HQ 10 
9HQ NAS N3  N  0 1 Y N N -15.162 -6.433  -6.806  2.582  -0.352 -3.174 NAS 9HQ 11 
9HQ NAT N4  N  0 1 Y N N -14.648 -5.348  -6.157  2.957  -1.585 -3.185 NAT 9HQ 12 
9HQ CAU C8  C  0 1 Y N N -15.447 -4.320  -6.278  2.562  -2.180 -2.090 CAU 9HQ 13 
9HQ CAV C9  C  0 1 N N N -15.275 -3.004  -5.734  2.783  -3.626 -1.725 CAV 9HQ 14 
9HQ NAL N5  N  0 1 Y N N -16.557 -4.729  -7.066  1.914  -1.247 -1.344 NAL 9HQ 15 
9HQ CAM C10 C  0 1 Y N N -17.740 -4.037  -7.522  1.378  -1.395 -0.064 CAM 9HQ 16 
9HQ CAO C11 C  0 1 Y N N -18.424 -3.162  -6.668  2.036  -2.227 0.832  CAO 9HQ 17 
9HQ CAP C12 C  0 1 Y N N -19.584 -2.478  -7.069  1.561  -2.380 2.125  CAP 9HQ 18 
9HQ OBB O2  O  0 1 N N N -20.228 -1.645  -6.251  2.209  -3.197 2.995  OBB 9HQ 19 
9HQ CBC C13 C  0 1 N N N -21.408 -0.986  -6.751  1.663  -3.307 4.311  CBC 9HQ 20 
9HQ CAQ C14 C  0 1 Y N N -20.039 -2.705  -8.333  0.421  -1.696 2.530  CAQ 9HQ 21 
9HQ CAR C15 C  0 1 Y N N -19.353 -3.571  -9.187  -0.246 -0.881 1.647  CAR 9HQ 22 
9HQ CAN C16 C  0 1 Y N N -18.183 -4.263  -8.833  0.213  -0.729 0.329  CAN 9HQ 23 
9HQ CAH C17 C  0 1 N N N -17.547 -5.189  -9.839  -0.584 0.093  -0.587 CAH 9HQ 24 
9HQ CAE C18 C  0 1 Y N N -17.350 -4.626  -11.233 -2.054 -0.053 -0.478 CAE 9HQ 25 
9HQ CAD C19 C  0 1 Y N N -17.136 -3.259  -11.465 -2.892 0.991  -0.870 CAD 9HQ 26 
9HQ CAC C20 C  0 1 Y N N -16.928 -2.755  -12.737 -4.260 0.850  -0.766 CAC 9HQ 27 
9HQ CAB C21 C  0 1 Y N N -16.974 -3.611  -13.777 -4.802 -0.326 -0.275 CAB 9HQ 28 
9HQ CLA CL1 CL 0 0 N N N -16.719 -2.994  -15.384 -6.525 -0.494 -0.142 CLA 9HQ 29 
9HQ CAG C22 C  0 1 Y N N -17.178 -4.956  -13.634 -3.975 -1.365 0.115  CAG 9HQ 30 
9HQ CAF C23 C  0 1 Y N N -17.374 -5.450  -12.334 -2.606 -1.237 0.011  CAF 9HQ 31 
9HQ HBJ H1  H  0 1 N N N -18.663 -12.480 -11.477 1.443  4.662  3.623  HBJ 9HQ 32 
9HQ HBI H2  H  0 1 N N N -17.402 -12.594 -10.204 2.659  5.567  2.690  HBI 9HQ 33 
9HQ HBH H3  H  0 1 N N N -18.992 -11.847 -9.829  1.114  6.338  3.124  HBH 9HQ 34 
9HQ HBG H4  H  0 1 N N N -16.935 -10.801 -11.791 -0.095 4.726  1.680  HBG 9HQ 35 
9HQ HBF H5  H  0 1 N N N -18.525 -10.055 -11.416 1.120  5.631  0.747  HBF 9HQ 36 
9HQ HBK H6  H  0 1 N N N -16.113 -10.016 -9.819  2.317  3.257  1.700  HBK 9HQ 37 
9HQ HAY H7  H  0 1 N N N -15.949 -8.535  -8.233  1.738  0.961  0.414  HAY 9HQ 38 
9HQ HA1 H8  H  0 1 N N N -16.718 -8.286  -5.927  3.533  2.672  -1.364 HA1 9HQ 39 
9HQ HA0 H9  H  0 1 N N N -18.376 -8.746  -6.443  3.826  2.296  0.351  HA0 9HQ 40 
9HQ HAZ H10 H  0 1 N N N -17.028 -9.922  -6.601  3.862  0.996  -0.865 HAZ 9HQ 41 
9HQ HAJ H11 H  0 1 N N N -18.222 -6.607  -7.852  1.399  1.932  -2.462 HAJ 9HQ 42 
9HQ HAX H12 H  0 1 N N N -14.333 -2.961  -5.168  3.722  -3.724 -1.181 HAX 9HQ 43 
9HQ HAV H13 H  0 1 N N N -15.245 -2.270  -6.553  1.961  -3.971 -1.096 HAV 9HQ 44 
9HQ HAW H14 H  0 1 N N N -16.116 -2.772  -5.064  2.824  -4.228 -2.632 HAW 9HQ 45 
9HQ HAO H15 H  0 1 N N N -18.047 -3.008  -5.668  2.923  -2.758 0.520  HAO 9HQ 46 
9HQ HBC H16 H  0 1 N N N -21.825 -0.336  -5.968  1.653  -2.324 4.784  HBC 9HQ 47 
9HQ HBD H17 H  0 1 N N N -21.144 -0.378  -7.629  0.645  -3.691 4.251  HBD 9HQ 48 
9HQ HBE H18 H  0 1 N N N -22.155 -1.740  -7.038  2.274  -3.988 4.903  HBE 9HQ 49 
9HQ HAQ H19 H  0 1 N N N -20.936 -2.212  -8.677  0.057  -1.805 3.541  HAQ 9HQ 50 
9HQ HAR H20 H  0 1 N N N -19.747 -3.718  -10.182 -1.130 -0.353 1.969  HAR 9HQ 51 
9HQ HAD H21 H  0 1 N N N -17.134 -2.579  -10.626 -2.470 1.909  -1.253 HAD 9HQ 52 
9HQ HAC H22 H  0 1 N N N -16.734 -1.704  -12.892 -4.910 1.658  -1.069 HAC 9HQ 53 
9HQ HAG H23 H  0 1 N N N -17.188 -5.614  -14.490 -4.403 -2.280 0.498  HAG 9HQ 54 
9HQ HAF H24 H  0 1 N N N -17.548 -6.507  -12.195 -1.961 -2.049 0.316  HAF 9HQ 55 
# 
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 
9HQ CLA CAB SING N N 1  
9HQ CAB CAG DOUB Y N 2  
9HQ CAB CAC SING Y N 3  
9HQ CAG CAF SING Y N 4  
9HQ CAC CAD DOUB Y N 5  
9HQ CAF CAE DOUB Y N 6  
9HQ CAD CAE SING Y N 7  
9HQ CAE CAH SING N N 8  
9HQ CBD CBE SING N N 9  
9HQ CBD NAZ SING N N 10 
9HQ NAZ CAX SING N N 11 
9HQ CAH NAI DOUB N N 12 
9HQ CAH CAN SING N N 13 
9HQ NAI CAJ SING N N 14 
9HQ OBA CAX DOUB N N 15 
9HQ CAR CAN DOUB Y N 16 
9HQ CAR CAQ SING Y N 17 
9HQ CAX CAW SING N N 18 
9HQ CAN CAM SING Y N 19 
9HQ CAQ CAP DOUB Y N 20 
9HQ CAJ CAW SING N N 21 
9HQ CAJ CAK SING N N 22 
9HQ CAW CAY SING N N 23 
9HQ CAM NAL SING N N 24 
9HQ CAM CAO DOUB Y N 25 
9HQ CAK NAL SING Y N 26 
9HQ CAK NAS DOUB Y N 27 
9HQ CAP CAO SING Y N 28 
9HQ CAP OBB SING N N 29 
9HQ NAL CAU SING Y N 30 
9HQ NAS NAT SING Y N 31 
9HQ CBC OBB SING N N 32 
9HQ CAU NAT DOUB Y N 33 
9HQ CAU CAV SING N N 34 
9HQ CBE HBJ SING N N 35 
9HQ CBE HBI SING N N 36 
9HQ CBE HBH SING N N 37 
9HQ CBD HBG SING N N 38 
9HQ CBD HBF SING N N 39 
9HQ NAZ HBK SING N N 40 
9HQ CAW HAY SING N N 41 
9HQ CAY HA1 SING N N 42 
9HQ CAY HA0 SING N N 43 
9HQ CAY HAZ SING N N 44 
9HQ CAJ HAJ SING N N 45 
9HQ CAV HAX SING N N 46 
9HQ CAV HAV SING N N 47 
9HQ CAV HAW SING N N 48 
9HQ CAO HAO SING N N 49 
9HQ CBC HBC SING N N 50 
9HQ CBC HBD SING N N 51 
9HQ CBC HBE SING N N 52 
9HQ CAQ HAQ SING N N 53 
9HQ CAR HAR SING N N 54 
9HQ CAD HAD SING N N 55 
9HQ CAC HAC SING N N 56 
9HQ CAG HAG SING N N 57 
9HQ CAF HAF 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 
9HQ InChI            InChI                1.03  "InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1" 
9HQ InChIKey         InChI                1.03  SWPWVZYAERLDQC-XCLFUZPHSA-N                                                                                                                                           
9HQ SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14"                                                                                                     
9HQ SMILES           CACTVS               3.385 "CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14"                                                                                                        
9HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C"                                                                                                     
9HQ SMILES           "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C(C)C1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)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 
9HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9HQ "Create component" 2017-05-24 EBI  
9HQ "Initial release"  2018-02-14 RCSB 
# 
