data_ECY
# 
_chem_comp.id                                    ECY 
_chem_comp.name                                  "3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H39 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-02 
_chem_comp.pdbx_modified_date                    2018-01-26 
_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                        639.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECY 
_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        6BW2 
_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 
ECY CAA  C1  C  0 1 N N N 50.832 4.600   35.141 8.307  -1.159 2.301  CAA  ECY 1  
ECY CAB  C2  C  0 1 N N N 48.834 3.243   30.663 9.366  0.473  -2.312 CAB  ECY 2  
ECY CAC  C3  C  0 1 N N N 45.532 -5.488  38.695 -3.443 3.953  -2.359 CAC  ECY 3  
ECY CAD  C4  C  0 1 N N N 48.736 -2.056  40.751 -5.119 2.541  2.256  CAD  ECY 4  
ECY CAE  C5  C  0 1 N N N 47.536 -3.941  42.863 -7.519 2.741  0.307  CAE  ECY 5  
ECY CAJ  C6  C  0 1 Y N N 48.598 -10.614 33.105 -5.155 -3.538 -1.864 CAJ  ECY 6  
ECY CAK  C7  C  0 1 Y N N 46.920 -1.305  36.375 -0.762 4.519  1.653  CAK  ECY 7  
ECY CAL  C8  C  0 1 Y N N 49.168 -9.517  33.747 -3.873 -3.163 -2.227 CAL  ECY 8  
ECY CAM  C9  C  0 1 Y N N 49.148 -11.884 33.256 -5.388 -4.098 -0.625 CAM  ECY 9  
ECY CAN  C10 C  0 1 Y N N 46.779 -1.889  37.646 -2.057 4.471  1.159  CAN  ECY 10 
ECY CAO  C11 C  0 1 Y N N 47.693 -1.919  35.413 0.042  3.416  1.610  CAO  ECY 11 
ECY CAP  C12 C  0 1 Y N N 50.696 2.194   34.416 6.528  -0.227 0.809  CAP  ECY 12 
ECY CAQ  C13 C  0 1 Y N N 49.745 1.549   32.284 7.036  0.551  -1.406 CAQ  ECY 13 
ECY CAR  C14 C  0 1 Y N N 50.833 -10.963 34.700 -3.037 -3.906 -0.109 CAR  ECY 14 
ECY CAS  C15 C  0 1 N N N 50.604 -2.509  33.487 2.495  0.801  0.108  CAS  ECY 15 
ECY CAT  C16 C  0 1 N N N 49.324 -7.300  37.883 -2.904 0.134  -2.046 CAT  ECY 16 
ECY CAU  C17 C  0 1 N N N 50.098 -1.206  32.862 3.912  0.382  0.502  CAU  ECY 17 
ECY CAV  C18 C  0 1 N N N 49.562 -3.646  33.480 1.538  0.522  1.269  CAV  ECY 18 
ECY CAW  C19 C  0 1 N N N 48.900 -7.692  36.465 -1.513 -0.457 -2.271 CAW  ECY 19 
ECY CAX  C20 C  0 1 N N N 49.075 -5.803  38.119 -3.148 0.333  -0.545 CAX  ECY 20 
ECY CAY  C21 C  0 1 N N N 50.990 -8.554  35.298 -1.426 -2.935 -1.755 CAY  ECY 21 
ECY CBB  C22 C  0 1 N N N 50.892 -13.408 34.241 -4.570 -4.885 1.592  CBB  ECY 22 
ECY CBC  C23 C  0 1 N N N 50.421 -6.146  35.288 -0.677 -1.257 -0.139 CBC  ECY 23 
ECY CBD  C24 C  0 1 Y N N 50.447 3.533   34.131 7.857  -0.555 0.996  CBD  ECY 24 
ECY CBE  C25 C  0 1 Y N N 49.488 2.882   31.983 8.364  0.227  -1.213 CBE  ECY 25 
ECY CBF  C26 C  0 1 Y N N 46.365 -4.682  39.661 -4.350 3.543  -1.228 CBF  ECY 26 
ECY CBG  C27 C  0 1 Y N N 50.291 -9.689  34.562 -2.818 -3.346 -1.351 CBG  ECY 27 
ECY CBH  C28 C  0 1 Y N N 50.345 1.211   33.491 6.114  0.324  -0.394 CBH  ECY 28 
ECY CBI  C29 C  0 1 Y N N 47.755 -3.183  40.487 -5.068 2.927  0.800  CBI  ECY 29 
ECY CBJ  C30 C  0 1 Y N N 50.281 -12.079 34.059 -4.328 -4.286 0.263  CBJ  ECY 30 
ECY CBK  C31 C  0 1 Y N N 49.840 3.877   32.910 8.775  -0.328 -0.014 CBK  ECY 31 
ECY CBL  C32 C  0 1 Y N N 47.406 -3.086  37.981 -2.561 3.298  0.615  CBL  ECY 32 
ECY CBM  C33 C  0 1 Y N N 49.175 -3.949  34.921 0.142  0.936  0.880  CBM  ECY 33 
ECY CBN  C34 C  0 1 Y N N 47.192 -3.607  39.325 -3.949 3.254  0.091  CBN  ECY 34 
ECY CBO  C35 C  0 1 Y N N 49.559 -5.029  35.675 -0.783 0.159  0.282  CBO  ECY 35 
ECY CBP  C36 C  0 1 Y N N 48.343 -3.132  35.709 -0.436 2.219  1.062  CBP  ECY 36 
ECY CBQ  C37 C  0 1 Y N N 48.206 -3.712  36.970 -1.752 2.154  0.563  CBQ  ECY 37 
ECY NAZ  N1  N  0 1 Y N N 46.393 -4.915  40.938 -5.647 3.399  -1.298 NAZ  ECY 38 
ECY NBR  N2  N  0 1 N N N 50.094 -7.429  35.666 -1.193 -1.544 -1.359 NBR  ECY 39 
ECY NBS  N3  N  0 1 Y N N 47.246 -3.993  41.444 -6.121 3.010  -0.039 NBS  ECY 40 
ECY NBT  N4  N  0 1 Y N N 48.964 -4.902  36.946 -1.947 0.884  0.086  NBT  ECY 41 
ECY OAF  O1  O  0 1 N N N 51.727 -13.577 35.175 -5.817 -5.251 1.949  OAF  ECY 42 
ECY OAG  O2  O  0 1 N N N 51.450 -6.000  34.636 -0.161 -2.106 0.563  OAG  ECY 43 
ECY OAH  O3  O  0 1 N N N 50.584 -14.355 33.466 -3.645 -5.048 2.363  OAH  ECY 44 
ECY OBA  O4  O  0 1 N N N 50.567 -0.133  33.718 4.805  0.642  -0.582 OBA  ECY 45 
ECY CLAI CL1 CL 0 0 N N N 49.522 5.550   32.541 10.446 -0.734 0.226  CLAI ECY 46 
ECY H1   H1  H  0 1 N N N 49.990 4.777   35.827 8.236  -2.245 2.242  H1   ECY 47 
ECY H2   H2  H  0 1 N N N 51.707 4.262   35.715 9.340  -0.873 2.497  H2   ECY 48 
ECY H3   H3  H  0 1 N N N 51.078 5.533   34.613 7.670  -0.797 3.108  H3   ECY 49 
ECY H4   H4  H  0 1 N N N 47.741 3.250   30.785 9.784  1.474  -2.205 H4   ECY 50 
ECY H5   H5  H  0 1 N N N 49.174 4.240   30.346 10.167 -0.264 -2.244 H5   ECY 51 
ECY H6   H6  H  0 1 N N N 49.113 2.501   29.901 8.873  0.386  -3.280 H6   ECY 52 
ECY H7   H7  H  0 1 N N N 44.983 -6.267  39.245 -3.348 5.038  -2.374 H7   ECY 53 
ECY H8   H8  H  0 1 N N N 44.817 -4.825  38.186 -2.460 3.504  -2.217 H8   ECY 54 
ECY H9   H9  H  0 1 N N N 46.189 -5.959  37.949 -3.864 3.612  -3.305 H9   ECY 55 
ECY H10  H10 H  0 1 N N N 48.182 -1.127  40.954 -5.005 1.461  2.350  H10  ECY 56 
ECY H11  H11 H  0 1 N N N 49.359 -2.309  41.621 -4.311 3.039  2.792  H11  ECY 57 
ECY H12  H12 H  0 1 N N N 49.378 -1.915  39.869 -6.077 2.844  2.679  H12  ECY 58 
ECY H13  H13 H  0 1 N N N 46.972 -4.730  43.382 -7.992 3.662  0.650  H13  ECY 59 
ECY H14  H14 H  0 1 N N N 48.613 -4.095  43.023 -8.045 2.368  -0.571 H14  ECY 60 
ECY H15  H15 H  0 1 N N N 47.243 -2.958  43.261 -7.560 1.995  1.100  H15  ECY 61 
ECY H16  H16 H  0 1 N N N 47.723 -10.478 32.486 -5.975 -3.387 -2.550 H16  ECY 62 
ECY H17  H17 H  0 1 N N N 46.422 -0.373  36.152 -0.384 5.440  2.072  H17  ECY 63 
ECY H18  H18 H  0 1 N N N 48.742 -8.533  33.615 -3.696 -2.725 -3.198 H18  ECY 64 
ECY H19  H19 H  0 1 N N N 48.698 -12.726 32.751 -6.389 -4.390 -0.343 H19  ECY 65 
ECY H20  H20 H  0 1 N N N 46.166 -1.394  38.385 -2.679 5.353  1.199  H20  ECY 66 
ECY H21  H21 H  0 1 N N N 47.800 -1.471  34.436 1.048  3.467  2.000  H21  ECY 67 
ECY H22  H22 H  0 1 N N N 51.160 1.917   35.351 5.812  -0.405 1.597  H22  ECY 68 
ECY H23  H23 H  0 1 N N N 49.478 0.776   31.579 6.715  0.981  -2.343 H23  ECY 69 
ECY H24  H24 H  0 1 N N N 51.707 -11.095 35.321 -2.212 -4.049 0.573  H24  ECY 70 
ECY H25  H25 H  0 1 N N N 51.487 -2.844  32.924 2.483  1.866  -0.125 H25  ECY 71 
ECY H26  H26 H  0 1 N N N 50.889 -2.306  34.530 2.178  0.234  -0.768 H26  ECY 72 
ECY H27  H27 H  0 1 N N N 48.741 -7.884  38.611 -2.976 1.095  -2.556 H27  ECY 73 
ECY H28  H28 H  0 1 N N N 50.395 -7.515  38.014 -3.655 -0.546 -2.448 H28  ECY 74 
ECY H29  H29 H  0 1 N N N 50.504 -1.088  31.847 4.228  0.949  1.378  H29  ECY 75 
ECY H30  H30 H  0 1 N N N 48.999 -1.206  32.819 3.924  -0.683 0.735  H30  ECY 76 
ECY H31  H31 H  0 1 N N N 48.673 -3.332  32.914 1.550  -0.543 1.501  H31  ECY 77 
ECY H32  H32 H  0 1 N N N 49.994 -4.544  33.014 1.855  1.089  2.144  H32  ECY 78 
ECY H33  H33 H  0 1 N N N 48.055 -7.076  36.123 -1.453 -0.830 -3.293 H33  ECY 79 
ECY H34  H34 H  0 1 N N N 48.622 -8.755  36.418 -0.773 0.333  -2.144 H34  ECY 80 
ECY H35  H35 H  0 1 N N N 49.907 -5.430  38.735 -3.981 1.021  -0.401 H35  ECY 81 
ECY H36  H36 H  0 1 N N N 48.134 -5.717  38.683 -3.389 -0.626 -0.087 H36  ECY 82 
ECY H37  H37 H  0 1 N N N 51.431 -8.960  36.220 -0.698 -3.580 -1.262 H37  ECY 83 
ECY H38  H38 H  0 1 N N N 51.789 -8.162  34.651 -1.318 -3.027 -2.836 H38  ECY 84 
ECY H39  H39 H  0 1 N N N 52.037 -14.475 35.165 -5.926 -5.638 2.828  H39  ECY 85 
# 
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 
ECY CAB  CBE SING N N 1  
ECY CBE  CAQ DOUB Y N 2  
ECY CBE  CBK SING Y N 3  
ECY CAQ  CBH SING Y N 4  
ECY CLAI CBK SING N N 5  
ECY CAU  CAS SING N N 6  
ECY CAU  OBA SING N N 7  
ECY CBK  CBD DOUB Y N 8  
ECY CAJ  CAM DOUB Y N 9  
ECY CAJ  CAL SING Y N 10 
ECY CAM  CBJ SING Y N 11 
ECY OAH  CBB DOUB N N 12 
ECY CAV  CAS SING N N 13 
ECY CAV  CBM SING N N 14 
ECY CBH  OBA SING N N 15 
ECY CBH  CAP DOUB Y N 16 
ECY CAL  CBG DOUB Y N 17 
ECY CBJ  CBB SING N N 18 
ECY CBJ  CAR DOUB Y N 19 
ECY CBD  CAP SING Y N 20 
ECY CBD  CAA SING N N 21 
ECY CBB  OAF SING N N 22 
ECY CBG  CAR SING Y N 23 
ECY CBG  CAY SING N N 24 
ECY OAG  CBC DOUB N N 25 
ECY CBM  CBO DOUB Y N 26 
ECY CBM  CBP SING Y N 27 
ECY CBC  NBR SING N N 28 
ECY CBC  CBO SING N N 29 
ECY CAY  NBR SING N N 30 
ECY CAO  CBP DOUB Y N 31 
ECY CAO  CAK SING Y N 32 
ECY NBR  CAW SING N N 33 
ECY CBO  NBT SING Y N 34 
ECY CBP  CBQ SING Y N 35 
ECY CAK  CAN DOUB Y N 36 
ECY CAW  CAT SING N N 37 
ECY NBT  CBQ SING Y N 38 
ECY NBT  CAX SING N N 39 
ECY CBQ  CBL DOUB Y N 40 
ECY CAN  CBL SING Y N 41 
ECY CAT  CAX SING N N 42 
ECY CBL  CBN SING N N 43 
ECY CAC  CBF SING N N 44 
ECY CBN  CBF SING Y N 45 
ECY CBN  CBI DOUB Y N 46 
ECY CBF  NAZ DOUB Y N 47 
ECY CBI  CAD SING N N 48 
ECY CBI  NBS SING Y N 49 
ECY NAZ  NBS SING Y N 50 
ECY NBS  CAE SING N N 51 
ECY CAA  H1  SING N N 52 
ECY CAA  H2  SING N N 53 
ECY CAA  H3  SING N N 54 
ECY CAB  H4  SING N N 55 
ECY CAB  H5  SING N N 56 
ECY CAB  H6  SING N N 57 
ECY CAC  H7  SING N N 58 
ECY CAC  H8  SING N N 59 
ECY CAC  H9  SING N N 60 
ECY CAD  H10 SING N N 61 
ECY CAD  H11 SING N N 62 
ECY CAD  H12 SING N N 63 
ECY CAE  H13 SING N N 64 
ECY CAE  H14 SING N N 65 
ECY CAE  H15 SING N N 66 
ECY CAJ  H16 SING N N 67 
ECY CAK  H17 SING N N 68 
ECY CAL  H18 SING N N 69 
ECY CAM  H19 SING N N 70 
ECY CAN  H20 SING N N 71 
ECY CAO  H21 SING N N 72 
ECY CAP  H22 SING N N 73 
ECY CAQ  H23 SING N N 74 
ECY CAR  H24 SING N N 75 
ECY CAS  H25 SING N N 76 
ECY CAS  H26 SING N N 77 
ECY CAT  H27 SING N N 78 
ECY CAT  H28 SING N N 79 
ECY CAU  H29 SING N N 80 
ECY CAU  H30 SING N N 81 
ECY CAV  H31 SING N N 82 
ECY CAV  H32 SING N N 83 
ECY CAW  H33 SING N N 84 
ECY CAW  H34 SING N N 85 
ECY CAX  H35 SING N N 86 
ECY CAX  H36 SING N N 87 
ECY CAY  H37 SING N N 88 
ECY CAY  H38 SING N N 89 
ECY OAF  H39 SING N N 90 
# 
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 
ECY SMILES           ACDLabs              12.01 "Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c(cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O)=O" 
ECY InChI            InChI                1.03  
"InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45)" 
ECY InChIKey         InChI                1.03  VMBSCFPYXBSHSU-UHFFFAOYSA-N 
ECY SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23" 
ECY SMILES           CACTVS               3.385 "Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23" 
ECY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C" 
ECY SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)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 
ECY "SYSTEMATIC NAME" ACDLabs              12.01 "3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid"          
ECY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[11-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-oxidanylidene-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3~{H}-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ECY "Create component" 2018-01-02 RCSB 
ECY "Initial release"  2018-01-31 RCSB 
# 
