data_7AU
# 
_chem_comp.id                                    7AU 
_chem_comp.name                                  "(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-26 
_chem_comp.pdbx_modified_date                    2017-10-06 
_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                        432.945 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7AU 
_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        5TEX 
_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 
7AU CAY C1  C  0 1 N N N 75.606 32.093 7.300  -5.550 0.366  -1.135 CAY 7AU 1  
7AU CAZ C2  C  0 1 N N N 75.023 31.927 8.686  -6.983 -0.172 -1.154 CAZ 7AU 2  
7AU NBA N1  N  0 1 N N N 74.034 32.954 9.008  -7.635 0.134  0.127  NBA 7AU 3  
7AU CBB C3  C  0 1 N N N 74.764 34.223 9.141  -6.901 -0.473 1.247  CBB 7AU 4  
7AU CBC C4  C  0 1 N N N 75.840 34.425 8.069  -5.468 0.064  1.265  CBC 7AU 5  
7AU NAX N2  N  0 1 N N N 75.670 33.499 6.950  -4.816 -0.242 -0.015 NAX 7AU 6  
7AU CAU C5  C  0 1 Y N N 75.513 33.923 5.699  -3.483 0.170  -0.009 CAU 7AU 7  
7AU CAV C6  C  0 1 Y N N 76.004 35.145 5.323  -2.618 -0.295 0.975  CAV 7AU 8  
7AU CAW C7  C  0 1 Y N N 75.852 35.604 4.037  -1.301 0.110  0.985  CAW 7AU 9  
7AU CAT C8  C  0 1 Y N N 74.863 33.157 4.769  -3.022 1.041  -0.991 CAT 7AU 10 
7AU CAS C9  C  0 1 Y N N 74.712 33.624 3.482  -1.706 1.449  -0.988 CAS 7AU 11 
7AU CAR C10 C  0 1 Y N N 75.220 34.840 3.110  -0.835 0.988  0.003  CAR 7AU 12 
7AU CAH C11 C  0 1 Y N N 75.047 35.264 1.881  0.575  1.424  0.010  CAH 7AU 13 
7AU NAG N3  N  0 1 Y N N 75.328 34.543 0.849  1.005  2.729  0.015  NAG 7AU 14 
7AU CBD C12 C  0 1 N N N 75.866 33.240 0.747  0.126  3.901  0.016  CBD 7AU 15 
7AU CAF C13 C  0 1 Y N N 75.019 35.230 -0.187 2.381  2.778  0.021  CAF 7AU 16 
7AU NAD N4  N  0 1 Y N N 75.144 34.859 -1.443 3.243  3.787  0.022  NAD 7AU 17 
7AU CAC C14 C  0 1 Y N N 74.779 35.701 -2.436 4.545  3.586  0.020  CAC 7AU 18 
7AU CAB C15 C  0 1 Y N N 74.261 36.921 -2.125 5.082  2.309  0.018  CAB 7AU 19 
7AU CAA C16 C  0 1 Y N N 74.147 37.264 -0.799 4.232  1.216  0.016  CAA 7AU 20 
7AU CL1 CL1 CL 0 0 N N N 73.547 38.700 -0.596 4.859  -0.403 0.014  CL1 7AU 21 
7AU CAE C17 C  0 1 Y N N 74.524 36.412 0.165  2.855  1.454  0.018  CAE 7AU 22 
7AU CAI C18 C  0 1 Y N N 74.539 36.410 1.497  1.670  0.586  0.017  CAI 7AU 23 
7AU CAJ C19 C  0 1 Y N N 74.187 37.354 2.375  1.655  -0.894 0.014  CAJ 7AU 24 
7AU CAK C20 C  0 1 Y N N 74.585 38.670 2.275  1.187  -1.588 -1.102 CAK 7AU 25 
7AU CAL C21 C  0 1 Y N N 74.230 39.619 3.222  1.175  -2.967 -1.099 CAL 7AU 26 
7AU CAO C22 C  0 1 Y N N 73.444 37.029 3.469  2.114  -1.601 1.126  CAO 7AU 27 
7AU CAN C23 C  0 1 Y N N 73.089 37.951 4.415  2.097  -2.981 1.117  CAN 7AU 28 
7AU CAM C24 C  0 1 Y N N 73.479 39.242 4.310  1.627  -3.663 0.009  CAM 7AU 29 
7AU CAP C25 C  0 1 N N N 73.060 40.081 5.291  1.611  -5.170 0.007  CAP 7AU 30 
7AU OAQ O1  O  0 1 N N N 73.913 41.166 5.412  2.851  -5.658 -0.509 OAQ 7AU 31 
7AU H1  H1  H  0 1 N N N 74.971 31.566 6.573  -5.055 0.114  -2.073 H1  7AU 32 
7AU H2  H2  H  0 1 N N N 76.620 31.666 7.278  -5.569 1.449  -1.013 H2  7AU 33 
7AU H3  H3  H  0 1 N N N 74.540 30.941 8.749  -7.537 0.299  -1.966 H3  7AU 34 
7AU H4  H4  H  0 1 N N N 75.840 31.982 9.421  -6.964 -1.251 -1.304 H4  7AU 35 
7AU H5  H5  H  0 1 N N N 73.357 33.022 8.275  -7.730 1.130  0.255  H5  7AU 36 
7AU H7  H7  H  0 1 N N N 75.248 34.244 10.128 -7.396 -0.222 2.185  H7  7AU 37 
7AU H8  H8  H  0 1 N N N 74.042 35.049 9.069  -6.882 -1.556 1.124  H8  7AU 38 
7AU H9  H9  H  0 1 N N N 76.829 34.260 8.521  -5.487 1.144  1.415  H9  7AU 39 
7AU H10 H10 H  0 1 N N N 75.777 35.456 7.691  -4.914 -0.406 2.078  H10 7AU 40 
7AU H11 H11 H  0 1 N N N 76.519 35.757 6.049  -2.979 -0.973 1.734  H11 7AU 41 
7AU H12 H12 H  0 1 N N N 76.236 36.575 3.763  -0.630 -0.252 1.750  H12 7AU 42 
7AU H13 H13 H  0 1 N N N 74.470 32.189 5.044  -3.695 1.397  -1.756 H13 7AU 43 
7AU H14 H14 H  0 1 N N N 74.185 33.022 2.756  -1.348 2.125  -1.750 H14 7AU 44 
7AU H15 H15 H  0 1 N N N 76.055 32.841 1.754  -0.095 4.188  1.044  H15 7AU 45 
7AU H16 H16 H  0 1 N N N 75.151 32.588 0.223  0.622  4.728  -0.493 H16 7AU 46 
7AU H17 H17 H  0 1 N N N 76.810 33.276 0.184  -0.802 3.659  -0.501 H17 7AU 47 
7AU H18 H18 H  0 1 N N N 74.898 35.408 -3.469 5.209  4.438  0.021  H18 7AU 48 
7AU H19 H19 H  0 1 N N N 73.947 37.603 -2.902 6.152  2.168  0.016  H19 7AU 49 
7AU H20 H20 H  0 1 N N N 75.192 38.971 1.434  0.834  -1.046 -1.967 H20 7AU 50 
7AU H21 H21 H  0 1 N N N 74.541 40.647 3.106  0.813  -3.506 -1.962 H21 7AU 51 
7AU H22 H22 H  0 1 N N N 73.123 36.005 3.594  2.482  -1.070 1.991  H22 7AU 52 
7AU H23 H23 H  0 1 N N N 72.488 37.644 5.258  2.453  -3.530 1.977  H23 7AU 53 
7AU H24 H24 H  0 1 N N N 72.050 40.442 5.048  1.472  -5.534 1.025  H24 7AU 54 
7AU H25 H25 H  0 1 N N N 73.035 39.535 6.245  0.792  -5.523 -0.620 H25 7AU 55 
7AU H26 H26 H  0 1 N N N 73.601 41.739 6.103  2.911  -6.623 -0.540 H26 7AU 56 
# 
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 
7AU CAC CAB DOUB Y N 1  
7AU CAC NAD SING Y N 2  
7AU CAB CAA SING Y N 3  
7AU NAD CAF DOUB Y N 4  
7AU CAA CL1 SING N N 5  
7AU CAA CAE DOUB Y N 6  
7AU CAF CAE SING Y N 7  
7AU CAF NAG SING Y N 8  
7AU CAE CAI SING Y N 9  
7AU CBD NAG SING N N 10 
7AU NAG CAH SING Y N 11 
7AU CAI CAH DOUB Y N 12 
7AU CAI CAJ SING N N 13 
7AU CAH CAR SING N N 14 
7AU CAK CAJ DOUB Y N 15 
7AU CAK CAL SING Y N 16 
7AU CAJ CAO SING Y N 17 
7AU CAR CAS DOUB Y N 18 
7AU CAR CAW SING Y N 19 
7AU CAL CAM DOUB Y N 20 
7AU CAO CAN DOUB Y N 21 
7AU CAS CAT SING Y N 22 
7AU CAW CAV DOUB Y N 23 
7AU CAM CAN SING Y N 24 
7AU CAM CAP SING N N 25 
7AU CAT CAU DOUB Y N 26 
7AU CAP OAQ SING N N 27 
7AU CAV CAU SING Y N 28 
7AU CAU NAX SING N N 29 
7AU NAX CAY SING N N 30 
7AU NAX CBC SING N N 31 
7AU CAY CAZ SING N N 32 
7AU CBC CBB SING N N 33 
7AU CAZ NBA SING N N 34 
7AU NBA CBB SING N N 35 
7AU CAY H1  SING N N 36 
7AU CAY H2  SING N N 37 
7AU CAZ H3  SING N N 38 
7AU CAZ H4  SING N N 39 
7AU NBA H5  SING N N 40 
7AU CBB H7  SING N N 41 
7AU CBB H8  SING N N 42 
7AU CBC H9  SING N N 43 
7AU CBC H10 SING N N 44 
7AU CAV H11 SING N N 45 
7AU CAW H12 SING N N 46 
7AU CAT H13 SING N N 47 
7AU CAS H14 SING N N 48 
7AU CBD H15 SING N N 49 
7AU CBD H16 SING N N 50 
7AU CBD H17 SING N N 51 
7AU CAC H18 SING N N 52 
7AU CAB H19 SING N N 53 
7AU CAK H20 SING N N 54 
7AU CAL H21 SING N N 55 
7AU CAO H22 SING N N 56 
7AU CAN H23 SING N N 57 
7AU CAP H24 SING N N 58 
7AU CAP H25 SING N N 59 
7AU OAQ H26 SING N N 60 
# 
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 
7AU SMILES           ACDLabs              12.01 "C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO"                                                                                              
7AU InChI            InChI                1.03  "InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3" 
7AU InChIKey         InChI                1.03  LGVBWTYRZTXNEO-UHFFFAOYSA-N                                                                                                                         
7AU SMILES_CANONICAL CACTVS               3.385 "Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5"                                                                                                
7AU SMILES           CACTVS               3.385 "Cn1c2nccc(Cl)c2c(c3ccc(CO)cc3)c1c4ccc(cc4)N5CCNCC5"                                                                                                
7AU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5"                                                                                                
7AU SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c(c(c2c1nccc2Cl)c3ccc(cc3)CO)c4ccc(cc4)N5CCNCC5"                                                                                                
# 
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 
7AU "SYSTEMATIC NAME" ACDLabs              12.01 "(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol" 
7AU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[4-chloranyl-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7AU "Create component" 2016-09-26 RCSB 
7AU "Initial release"  2017-10-11 RCSB 
# 
