data_9HN
# 
_chem_comp.id                                    9HN 
_chem_comp.name                                  "~{tert}-butyl (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]pent-4-enoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 Cl N4 O3" 
_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                        492.997 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9HN 
_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        5O3I 
_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 
9HN CBG C1  C  0 1 N N N -20.750 -10.283 -10.797 -0.743 4.584  -2.185 CBG 9HN 1  
9HN CBF C2  C  0 1 N N N -20.326 -8.843  -11.126 -0.885 4.152  -0.724 CBF 9HN 2  
9HN CBH C3  C  0 1 N N N -21.483 -7.921  -10.838 0.450  4.345  -0.002 CBH 9HN 3  
9HN CBI C4  C  0 1 N N N -19.937 -8.704  -12.597 -1.960 5.002  -0.043 CBI 9HN 4  
9HN OBD O1  O  0 1 N N N -19.225 -8.400  -10.279 -1.268 2.753  -0.669 OBD 9HN 5  
9HN CBA C5  C  0 1 N N N -17.942 -9.005  -10.292 -1.504 2.233  0.546  CBA 9HN 6  
9HN OBE O2  O  0 1 N N N -17.646 -9.904  -11.077 -1.310 2.898  1.536  OBE 9HN 7  
9HN CBD C6  C  0 1 N N R -16.967 -8.456  -9.228  -2.010 0.820  0.676  CBD 9HN 8  
9HN CAZ C7  C  0 1 N N N -17.015 -9.292  -7.945  -3.528 0.837  0.865  CAZ 9HN 9  
9HN CBB C8  C  0 1 N N N -18.180 -8.845  -7.087  -4.183 1.383  -0.378 CBB 9HN 10 
9HN CBC C9  C  0 1 N N N -17.883 -8.130  -5.821  -5.106 0.685  -0.992 CBC 9HN 11 
9HN CAF C10 C  0 1 N N S -17.304 -6.991  -9.001  -1.354 0.151  1.885  CAF 9HN 12 
9HN NAE N1  N  0 1 N N N -17.209 -6.268  -10.259 0.105  0.171  1.733  NAE 9HN 13 
9HN CAG C11 C  0 1 Y N N -16.436 -6.299  -7.991  -1.787 -1.290 1.971  CAG 9HN 14 
9HN NAH N2  N  0 1 Y N N -15.218 -6.705  -7.348  -2.430 -1.868 2.944  NAH 9HN 15 
9HN NAI N3  N  0 1 Y N N -14.827 -5.669  -6.531  -2.586 -3.118 2.678  NAI 9HN 16 
9HN CAJ C12 C  0 1 Y N N -15.603 -4.723  -6.620  -2.060 -3.394 1.513  CAJ 9HN 17 
9HN CAU C13 C  0 1 N N N -15.402 -3.455  -5.787  -2.016 -4.745 0.845  CAU 9HN 18 
9HN NAA N4  N  0 1 Y N N -16.660 -4.962  -7.498  -1.560 -2.231 1.020  NAA 9HN 19 
9HN CAB C14 C  0 1 Y N N -17.850 -4.320  -7.898  -0.965 -2.014 -0.225 CAB 9HN 20 
9HN CAQ C15 C  0 1 Y N N -18.586 -3.668  -6.868  -1.441 -2.732 -1.317 CAQ 9HN 21 
9HN CAR C16 C  0 1 Y N N -19.809 -3.012  -7.116  -0.911 -2.530 -2.574 CAR 9HN 22 
9HN CAS C17 C  0 1 Y N N -20.293 -3.026  -8.416  0.105  -1.602 -2.756 CAS 9HN 23 
9HN OAV O3  O  0 1 N N N -21.526 -2.400  -8.786  0.617  -1.391 -3.998 OAV 9HN 24 
9HN CAW C18 C  0 1 N N N -22.282 -1.705  -7.763  -0.006 -2.082 -5.082 CAW 9HN 25 
9HN CAT C19 C  0 1 Y N N -19.610 -3.664  -9.436  0.596  -0.891 -1.679 CAT 9HN 26 
9HN CAC C20 C  0 1 Y N N -18.418 -4.331  -9.153  0.078  -1.100 -0.393 CAC 9HN 27 
9HN CAD C21 C  0 1 N N N -17.799 -4.955  -10.389 0.692  -0.374 0.724  CAD 9HN 28 
9HN CAK C22 C  0 1 Y N N -17.627 -4.344  -11.766 2.168  -0.252 0.687  CAK 9HN 29 
9HN CAL C23 C  0 1 Y N N -17.564 -5.262  -12.963 2.799  0.806  1.341  CAL 9HN 30 
9HN CAM C24 C  0 1 Y N N -17.396 -4.734  -14.174 4.174  0.914  1.303  CAM 9HN 31 
9HN CAN C25 C  0 1 Y N N -17.275 -3.240  -14.258 4.926  -0.025 0.617  CAN 9HN 32 
9HN CLA CL1 CL 0 0 N N N -17.013 -2.537  -15.827 6.656  0.118  0.573  CLA 9HN 33 
9HN CAO C26 C  0 1 Y N N -17.283 -2.403  -13.182 4.304  -1.077 -0.033 CAO 9HN 34 
9HN CAP C27 C  0 1 Y N N -17.478 -3.005  -11.833 2.931  -1.198 0.003  CAP 9HN 35 
9HN HBI H1  H  0 1 N N N -21.024 -10.351 -9.734  0.023  3.979  -2.670 HBI 9HN 36 
9HN HBG H2  H  0 1 N N N -21.615 -10.561 -11.417 -1.694 4.447  -2.699 HBG 9HN 37 
9HN HBH H3  H  0 1 N N N -19.915 -10.968 -11.005 -0.456 5.635  -2.226 HBH 9HN 38 
9HN HBJ H4  H  0 1 N N N -21.772 -8.013  -9.781  0.788  5.373  -0.132 HBJ 9HN 39 
9HN HBK H5  H  0 1 N N N -21.185 -6.883  -11.048 0.323  4.135  1.060  HBK 9HN 40 
9HN HBL H6  H  0 1 N N N -22.337 -8.194  -11.476 1.191  3.664  -0.421 HBL 9HN 41 
9HN HBN H7  H  0 1 N N N -19.093 -9.373  -12.818 -1.736 6.058  -0.191 HBN 9HN 42 
9HN HBO H8  H  0 1 N N N -20.795 -8.975  -13.230 -2.934 4.773  -0.477 HBO 9HN 43 
9HN HBM H9  H  0 1 N N N -19.644 -7.664  -12.802 -1.977 4.780  1.024  HBM 9HN 44 
9HN H1  H10 H  0 1 N N N -15.948 -8.516  -9.638  -1.763 0.261  -0.227 H1  9HN 45 
9HN HA0 H11 H  0 1 N N N -17.139 -10.354 -8.205  -3.884 -0.177 1.048  HA0 9HN 46 
9HN HA1 H12 H  0 1 N N N -16.077 -9.158  -7.386  -3.781 1.469  1.716  HA1 9HN 47 
9HN HBB H13 H  0 1 N N N -19.198 -9.041  -7.388  -3.891 2.349  -0.762 HBB 9HN 48 
9HN HBC H14 H  0 1 N N N -18.691 -7.798  -5.186  -5.575 1.077  -1.883 HBC 9HN 49 
9HN HBD H15 H  0 1 N N N -16.859 -7.942  -5.535  -5.398 -0.281 -0.608 HBD 9HN 50 
9HN HAF H16 H  0 1 N N N -18.344 -6.939  -8.646  -1.638 0.677  2.797  HAF 9HN 51 
9HN HAV H17 H  0 1 N N N -14.506 -3.566  -5.159  -2.907 -4.875 0.230  HAV 9HN 52 
9HN HAW H18 H  0 1 N N N -15.275 -2.592  -6.457  -1.128 -4.810 0.216  HAW 9HN 53 
9HN HAU H19 H  0 1 N N N -16.281 -3.294  -5.146  -1.982 -5.525 1.605  HAU 9HN 54 
9HN HAQ H20 H  0 1 N N N -18.194 -3.676  -5.862  -2.233 -3.454 -1.179 HAQ 9HN 55 
9HN HAR H21 H  0 1 N N N -20.349 -2.517  -6.323  -1.285 -3.094 -3.415 HAR 9HN 56 
9HN HAX H22 H  0 1 N N N -23.196 -1.283  -8.205  0.090  -3.158 -4.930 HAX 9HN 57 
9HN HAY H23 H  0 1 N N N -22.554 -2.411  -6.965  -1.061 -1.814 -5.126 HAY 9HN 58 
9HN HAZ H24 H  0 1 N N N -21.670 -0.894  -7.342  0.479  -1.803 -6.018 HAZ 9HN 59 
9HN HAT H25 H  0 1 N N N -19.997 -3.646  -10.444 1.386  -0.170 -1.828 HAT 9HN 60 
9HN HAL H26 H  0 1 N N N -17.654 -6.331  -12.839 2.214  1.538  1.876  HAL 9HN 61 
9HN HAM H27 H  0 1 N N N -17.349 -5.354  -15.057 4.664  1.732  1.809  HAM 9HN 62 
9HN HAO H28 H  0 1 N N N -17.152 -1.338  -13.303 4.896  -1.806 -0.567 HAO 9HN 63 
9HN HAP H29 H  0 1 N N N -17.499 -2.393  -10.943 2.447  -2.019 -0.505 HAP 9HN 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 
9HN CLA CAN SING N N 1  
9HN CAN CAM DOUB Y N 2  
9HN CAN CAO SING Y N 3  
9HN CAM CAL SING Y N 4  
9HN CAO CAP DOUB Y N 5  
9HN CAL CAK DOUB Y N 6  
9HN CBI CBF SING N N 7  
9HN CAP CAK SING Y N 8  
9HN CAK CAD SING N N 9  
9HN CBF CBH SING N N 10 
9HN CBF CBG SING N N 11 
9HN CBF OBD SING N N 12 
9HN OBE CBA DOUB N N 13 
9HN CAD NAE DOUB N N 14 
9HN CAD CAC SING N N 15 
9HN CBA OBD SING N N 16 
9HN CBA CBD SING N N 17 
9HN NAE CAF SING N N 18 
9HN CAT CAC DOUB Y N 19 
9HN CAT CAS SING Y N 20 
9HN CBD CAF SING N N 21 
9HN CBD CAZ SING N N 22 
9HN CAC CAB SING Y N 23 
9HN CAF CAG SING N N 24 
9HN OAV CAS SING N N 25 
9HN OAV CAW SING N N 26 
9HN CAS CAR DOUB Y N 27 
9HN CAG NAA SING Y N 28 
9HN CAG NAH DOUB Y N 29 
9HN CAZ CBB SING N N 30 
9HN CAB NAA SING N N 31 
9HN CAB CAQ DOUB Y N 32 
9HN NAA CAJ SING Y N 33 
9HN NAH NAI SING Y N 34 
9HN CAR CAQ SING Y N 35 
9HN CBB CBC DOUB N N 36 
9HN CAJ NAI DOUB Y N 37 
9HN CAJ CAU SING N N 38 
9HN CBG HBI SING N N 39 
9HN CBG HBG SING N N 40 
9HN CBG HBH SING N N 41 
9HN CBH HBJ SING N N 42 
9HN CBH HBK SING N N 43 
9HN CBH HBL SING N N 44 
9HN CBI HBN SING N N 45 
9HN CBI HBO SING N N 46 
9HN CBI HBM SING N N 47 
9HN CBD H1  SING N N 48 
9HN CAZ HA0 SING N N 49 
9HN CAZ HA1 SING N N 50 
9HN CBB HBB SING N N 51 
9HN CBC HBC SING N N 52 
9HN CBC HBD SING N N 53 
9HN CAF HAF SING N N 54 
9HN CAU HAV SING N N 55 
9HN CAU HAW SING N N 56 
9HN CAU HAU SING N N 57 
9HN CAQ HAQ SING N N 58 
9HN CAR HAR SING N N 59 
9HN CAW HAX SING N N 60 
9HN CAW HAY SING N N 61 
9HN CAW HAZ SING N N 62 
9HN CAT HAT SING N N 63 
9HN CAL HAL SING N N 64 
9HN CAM HAM SING N N 65 
9HN CAO HAO SING N N 66 
9HN CAP HAP SING N N 67 
# 
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 
9HN InChI            InChI                1.03  "InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1" 
9HN InChIKey         InChI                1.03  AUNFEHAUQMKWPP-YKSBVNFPSA-N                                                                                                                                                    
9HN SMILES_CANONICAL CACTVS               3.385 "COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C"                                                                                                    
9HN SMILES           CACTVS               3.385 "COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C"                                                                                                        
9HN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC"                                                                                                      
9HN SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC"                                                                                                               
# 
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 
9HN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl (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]pent-4-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9HN "Create component" 2017-05-24 EBI  
9HN "Initial release"  2018-02-14 RCSB 
# 
