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 #