data_9HW
# 
_chem_comp.id                                    9HW 
_chem_comp.name                                  "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-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                     9HW 
_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        5O3E 
_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 
9HW CBC C1  C  0 1 N N N 18.336 -11.845 10.391 1.985  -5.421 -2.336 CBC 9HW 1  
9HW CBB C2  C  0 1 N N N 17.812 -10.545 10.956 1.411  -4.816 -1.053 CBB 9HW 2  
9HW NAZ N1  N  0 1 N N N 17.085 -9.872  9.946  1.974  -3.478 -0.851 NAZ 9HW 3  
9HW CAX C3  C  0 1 N N N 17.752 -9.064  8.993  1.610  -2.750 0.223  CAX 9HW 4  
9HW OBA O1  O  0 1 N N N 18.965 -8.937  9.025  0.817  -3.201 1.022  OBA 9HW 5  
9HW CAW C4  C  0 1 N N R 16.919 -8.375  7.935  2.188  -1.374 0.432  CAW 9HW 6  
9HW CAY C5  C  0 1 N N N 17.258 -8.900  6.550  3.710  -1.473 0.550  CAY 9HW 7  
9HW CAJ C6  C  0 1 N N S 17.207 -6.888  7.989  1.615  -0.768 1.714  CAJ 9HW 8  
9HW NAI N2  N  0 1 N N N 17.126 -6.385  9.327  0.155  -0.670 1.608  NAI 9HW 9  
9HW CAK C7  C  0 1 Y N N 16.217 -6.085  7.185  2.157  0.626  1.908  CAK 9HW 10 
9HW NAS N3  N  0 1 Y N N 15.050 -6.505  6.685  2.866  1.068  2.906  NAS 9HW 11 
9HW NAT N4  N  0 1 Y N N 14.506 -5.411  6.072  3.108  2.323  2.742  NAT 9HW 12 
9HW CAU C8  C  0 1 Y N N 15.385 -4.408  6.256  2.572  2.737  1.623  CAU 9HW 13 
9HW CAV C9  C  0 1 N N N 15.086 -3.029  5.706  2.611  4.140  1.074  CAV 9HW 14 
9HW NAL N5  N  0 1 Y N N 16.479 -4.810  6.950  1.975  1.660  1.049  NAL 9HW 15 
9HW CAM C10 C  0 1 Y N N 17.555 -4.085  7.353  1.333  1.595  -0.190 CAM 9HW 16 
9HW CAO C11 C  0 1 Y N N 18.170 -3.260  6.412  1.833  2.370  -1.232 CAO 9HW 17 
9HW CAP C12 C  0 1 Y N N 19.368 -2.610  6.722  1.257  2.317  -2.483 CAP 9HW 18 
9HW CAQ C13 C  0 1 Y N N 19.921 -2.807  7.976  0.169  1.483  -2.711 CAQ 9HW 19 
9HW OBD O2  O  0 1 N N N 21.115 -2.170  8.358  -0.389 1.419  -3.949 OBD 9HW 20 
9HW CBE C14 C  0 1 N N N 21.691 -1.244  7.469  0.193  2.236  -4.967 CBE 9HW 21 
9HW CAR C15 C  0 1 Y N N 19.353 -3.612  8.933  -0.345 0.719  -1.683 CAR 9HW 22 
9HW CAN C16 C  0 1 Y N N 18.174 -4.238  8.588  0.222  0.777  -0.401 CAN 9HW 23 
9HW CAH C17 C  0 1 N N N 17.603 -5.189  9.624  -0.415 0.002  0.669  CAH 9HW 24 
9HW CAE C18 C  0 1 Y N N 17.395 -4.645  11.017 -1.896 -0.010 0.670  CAE 9HW 25 
9HW CAD C19 C  0 1 Y N N 17.442 -5.513  12.094 -2.588 -1.071 1.254  CAD 9HW 26 
9HW CAC C20 C  0 1 Y N N 17.249 -5.024  13.373 -3.967 -1.076 1.252  CAC 9HW 27 
9HW CAB C21 C  0 1 Y N N 16.997 -3.676  13.565 -4.666 -0.030 0.672  CAB 9HW 28 
9HW CLA CL1 CL 0 0 N N N 16.746 -3.076  15.182 -6.402 -0.043 0.674  CLA 9HW 29 
9HW CAG C22 C  0 1 Y N N 16.950 -2.807  12.494 -3.984 1.026  0.091  CAG 9HW 30 
9HW CAF C23 C  0 1 Y N N 17.144 -3.296  11.213 -2.605 1.044  0.091  CAF 9HW 31 
9HW HBD H1  H  0 1 N N N 18.904 -12.380 11.166 3.069  -5.492 -2.251 HBD 9HW 32 
9HW HBE H2  H  0 1 N N N 17.492 -12.468 10.060 1.566  -6.416 -2.486 HBE 9HW 33 
9HW HBF H3  H  0 1 N N N 18.993 -11.634 9.535  1.727  -4.787 -3.184 HBF 9HW 34 
9HW HBB H4  H  0 1 N N N 18.654 -9.919  11.286 0.327  -4.745 -1.138 HBB 9HW 35 
9HW HBC H5  H  0 1 N N N 17.152 -10.752 11.811 1.669  -5.450 -0.205 HBC 9HW 36 
9HW HBJ H6  H  0 1 N N N 16.090 -9.968  9.905  2.608  -3.117 -1.490 HBJ 9HW 37 
9HW HAY H7  H  0 1 N N N 15.852 -8.548  8.139  1.931  -0.739 -0.416 HAY 9HW 38 
9HW HA0 H8  H  0 1 N N N 17.051 -9.979  6.506  4.119  -1.904 -0.363 HA0 9HW 39 
9HW HA1 H9  H  0 1 N N N 16.646 -8.378  5.800  4.129  -0.478 0.701  HA1 9HW 40 
9HW HAZ H10 H  0 1 N N N 18.323 -8.723  6.341  3.968  -2.108 1.398  HAZ 9HW 41 
9HW HAJ H11 H  0 1 N N N 18.215 -6.711  7.586  1.882  -1.391 2.568  HAJ 9HW 42 
9HW HAW H12 H  0 1 N N N 14.114 -3.042  5.192  3.493  4.259  0.445  HAW 9HW 43 
9HW HAX H13 H  0 1 N N N 15.054 -2.304  6.532  1.715  4.324  0.483  HAX 9HW 44 
9HW HAV H14 H  0 1 N N N 15.873 -2.740  4.994  2.655  4.851  1.899  HAV 9HW 45 
9HW HAO H15 H  0 1 N N N 17.719 -3.123  5.440  2.679  3.019  -1.059 HAO 9HW 46 
9HW HAP H16 H  0 1 N N N 19.851 -1.969  6.000  1.650  2.924  -3.286 HAP 9HW 47 
9HW HBI H17 H  0 1 N N N 22.613 -0.836  7.910  -0.345 2.089  -5.903 HBI 9HW 48 
9HW HBG H18 H  0 1 N N N 21.930 -1.747  6.520  0.131  3.283  -4.672 HBG 9HW 49 
9HW HBH H19 H  0 1 N N N 20.981 -0.425  7.282  1.239  1.958  -5.102 HBH 9HW 50 
9HW HAR H20 H  0 1 N N N 19.806 -3.747  9.904  -1.189 0.072  -1.867 HAR 9HW 51 
9HW HAD H21 H  0 1 N N N 17.628 -6.565  11.937 -2.045 -1.887 1.707  HAD 9HW 52 
9HW HAC H22 H  0 1 N N N 17.295 -5.692  14.220 -4.504 -1.898 1.704  HAC 9HW 53 
9HW HAG H23 H  0 1 N N N 16.764 -1.755  12.653 -4.534 1.839  -0.361 HAG 9HW 54 
9HW HAF H24 H  0 1 N N N 17.100 -2.626  10.367 -2.074 1.870  -0.358 HAF 9HW 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 
9HW CAV CAU SING N N 1  
9HW NAT CAU DOUB Y N 2  
9HW NAT NAS SING Y N 3  
9HW CAU NAL SING Y N 4  
9HW CAO CAP DOUB Y N 5  
9HW CAO CAM SING Y N 6  
9HW CAY CAW SING N N 7  
9HW NAS CAK DOUB Y N 8  
9HW CAP CAQ SING Y N 9  
9HW NAL CAK SING Y N 10 
9HW NAL CAM SING N N 11 
9HW CAK CAJ SING N N 12 
9HW CAM CAN DOUB Y N 13 
9HW CBE OBD SING N N 14 
9HW CAW CAJ SING N N 15 
9HW CAW CAX SING N N 16 
9HW CAQ OBD SING N N 17 
9HW CAQ CAR DOUB Y N 18 
9HW CAJ NAI SING N N 19 
9HW CAN CAR SING Y N 20 
9HW CAN CAH SING N N 21 
9HW CAX OBA DOUB N N 22 
9HW CAX NAZ SING N N 23 
9HW NAI CAH DOUB N N 24 
9HW CAH CAE SING N N 25 
9HW NAZ CBB SING N N 26 
9HW CBC CBB SING N N 27 
9HW CAE CAF DOUB Y N 28 
9HW CAE CAD SING Y N 29 
9HW CAF CAG SING Y N 30 
9HW CAD CAC DOUB Y N 31 
9HW CAG CAB DOUB Y N 32 
9HW CAC CAB SING Y N 33 
9HW CAB CLA SING N N 34 
9HW CBC HBD SING N N 35 
9HW CBC HBE SING N N 36 
9HW CBC HBF SING N N 37 
9HW CBB HBB SING N N 38 
9HW CBB HBC SING N N 39 
9HW NAZ HBJ SING N N 40 
9HW CAW HAY SING N N 41 
9HW CAY HA0 SING N N 42 
9HW CAY HA1 SING N N 43 
9HW CAY HAZ SING N N 44 
9HW CAJ HAJ SING N N 45 
9HW CAV HAW SING N N 46 
9HW CAV HAX SING N N 47 
9HW CAV HAV SING N N 48 
9HW CAO HAO SING N N 49 
9HW CAP HAP SING N N 50 
9HW CBE HBI SING N N 51 
9HW CBE HBG SING N N 52 
9HW CBE HBH SING N N 53 
9HW CAR HAR SING N N 54 
9HW CAD HAD SING N N 55 
9HW CAC HAC SING N N 56 
9HW CAG HAG SING N N 57 
9HW 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 
9HW InChI            InChI                1.03  "InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(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" 
9HW InChIKey         InChI                1.03  LTQHMHHEKFOBRX-XCLFUZPHSA-N                                                                                                                                           
9HW SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14"                                                                                                     
9HW SMILES           CACTVS               3.385 "CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14"                                                                                                        
9HW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C"                                                                                                     
9HW SMILES           "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C(C)C1c2nnc(n2-c3ccc(cc3C(=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 
9HW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-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 
9HW "Create component" 2017-05-24 EBI  
9HW "Initial release"  2018-02-14 RCSB 
# 
