data_B50 # _chem_comp.id B50 _chem_comp.name "4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 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 2011-07-07 _chem_comp.pdbx_modified_date 2012-06-22 _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 525.082 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B50 _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 3SPF _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 B50 CAA CAA C 0 1 N N N 23.730 6.897 -29.736 9.545 -2.523 2.223 CAA B50 1 B50 OAB OAB O 0 1 N N N 30.763 9.146 -24.738 0.559 1.069 -2.142 OAB B50 2 B50 OAC OAC O 0 1 N N N 27.461 5.104 -24.606 1.229 7.231 -0.771 OAC B50 3 B50 OAD OAD O 0 1 N N N 25.316 6.097 -23.068 -0.206 5.800 1.267 OAD B50 4 B50 CLAE CLAE CL 0 0 N N N 27.813 14.720 -17.122 -8.247 -2.232 1.447 CLAE B50 5 B50 CAF CAF C 0 1 Y N N 30.261 14.808 -24.395 -1.990 -3.792 -2.640 CAF B50 6 B50 CAG CAG C 0 1 Y N N 28.915 14.495 -24.199 -1.960 -2.572 -3.291 CAG B50 7 B50 CAH CAH C 0 1 Y N N 31.254 13.897 -24.023 -1.989 -3.845 -1.257 CAH B50 8 B50 CAI CAI C 0 1 Y N N 28.557 13.274 -23.628 -1.928 -1.399 -2.564 CAI B50 9 B50 CAJ CAJ C 0 1 Y N N 30.890 12.674 -23.455 -1.957 -2.680 -0.519 CAJ B50 10 B50 CAK CAK C 0 1 Y N N 27.050 12.729 -18.764 -5.878 -1.179 2.224 CAK B50 11 B50 CAL CAL C 0 1 Y N N 29.273 13.636 -19.080 -6.301 -1.222 -0.139 CAL B50 12 B50 CAM CAM C 0 1 Y N N 27.261 11.832 -19.814 -4.650 -0.592 1.999 CAM B50 13 B50 CAN CAN C 0 1 Y N N 29.486 12.735 -20.122 -5.074 -0.635 -0.374 CAN B50 14 B50 CAO CAO C 0 1 Y N N 28.498 9.646 -21.352 -2.476 1.489 0.981 CAO B50 15 B50 CAP CAP C 0 1 N N N 27.010 6.450 -24.753 0.343 6.148 -1.061 CAP B50 16 B50 CAQ CAQ C 0 1 N N N 28.897 8.725 -27.488 3.799 -0.753 -0.199 CAQ B50 17 B50 CAR CAR C 0 1 N N N 29.291 10.117 -26.983 2.795 -0.009 -1.081 CAR B50 18 B50 CAS CAS C 0 1 N N N 27.447 6.964 -22.305 -0.510 3.944 -0.251 CAS B50 19 B50 CAT CAT C 0 1 N N N 27.385 8.509 -27.346 5.167 -0.769 -0.884 CAT B50 20 B50 CAU CAU C 0 1 N N N 25.438 8.546 -30.097 8.333 -2.540 0.126 CAU B50 21 B50 CAV CAV C 0 1 N N N 24.400 8.315 -27.909 7.324 -1.565 2.099 CAV B50 22 B50 CAW CAW C 0 1 N N N 26.684 9.246 -29.548 7.387 -1.727 -0.760 CAW B50 23 B50 CAX CAX C 0 1 N N N 25.222 9.577 -27.592 6.378 -0.751 1.212 CAX B50 24 B50 CAY CAY C 0 1 N N N 28.775 7.587 -22.760 -0.411 2.905 0.868 CAY B50 25 B50 NAZ NAZ N 0 1 N N N 28.951 10.260 -25.557 1.485 0.006 -0.424 NAZ B50 26 B50 CBA CBA C 0 1 N N N 29.717 9.772 -24.566 0.439 0.611 -1.020 CBA B50 27 B50 CBB CBB C 0 1 Y N N 28.054 13.634 -18.405 -6.703 -1.494 1.157 CBB B50 28 B50 CBC CBC C 0 1 Y N N 28.478 11.845 -20.514 -4.240 -0.316 0.696 CBC B50 29 B50 CBD CBD C 0 1 Y N N 29.544 12.358 -23.259 -1.926 -1.446 -1.170 CBD B50 30 B50 CBE CBE C 0 1 Y N N 28.698 10.959 -21.496 -2.921 0.315 0.449 CBE B50 31 B50 CBF CBF C 0 1 Y N N 29.203 11.179 -22.716 -1.891 -0.192 -0.384 CBF B50 32 B50 CBG CBG C 0 1 Y N N 29.262 9.999 -23.330 -0.842 0.718 -0.320 CBG B50 33 B50 CBH CBH C 0 1 N N S 26.405 6.949 -23.436 0.341 5.164 0.110 CBH B50 34 B50 NBI NBI N 0 1 N N N 24.859 7.609 -29.121 8.581 -1.808 1.376 NBI B50 35 B50 NBJ NBJ N 0 1 N N N 26.609 9.510 -28.097 6.131 -1.484 -0.038 NBJ B50 36 B50 NBK NBK N 0 1 Y N N 28.845 9.048 -22.491 -1.226 1.737 0.522 NBK B50 37 B50 HAA HAA H 0 1 N N N 23.297 6.196 -29.007 10.488 -2.630 1.688 HAA B50 38 B50 HAAA HAAA H 0 0 N N N 22.964 7.623 -30.046 9.710 -1.959 3.141 HAAA B50 39 B50 HAAB HAAB H 0 0 N N N 24.084 6.339 -30.615 9.152 -3.510 2.468 HAAB B50 40 B50 HOAC HOAC H 0 0 N N N 27.834 4.803 -25.426 1.281 7.896 -1.472 HOAC B50 41 B50 HOAD HOAD H 0 0 N N N 24.937 6.402 -22.252 -1.115 6.110 1.153 HOAD B50 42 B50 HAF HAF H 0 1 N N N 30.536 15.755 -24.835 -2.020 -4.707 -3.213 HAF B50 43 B50 HAG HAG H 0 1 N N N 28.150 15.199 -24.490 -1.961 -2.537 -4.371 HAG B50 44 B50 HAH HAH H 0 1 N N N 32.296 14.137 -24.174 -2.012 -4.801 -0.754 HAH B50 45 B50 HAI HAI H 0 1 N N N 27.515 13.037 -23.471 -1.903 -0.447 -3.074 HAI B50 46 B50 HAJ HAJ H 0 1 N N N 31.654 11.968 -23.166 -1.956 -2.722 0.560 HAJ B50 47 B50 HAK HAK H 0 1 N N N 26.112 12.724 -18.229 -6.195 -1.397 3.233 HAK B50 48 B50 HAL HAL H 0 1 N N N 30.049 14.332 -18.797 -6.948 -1.469 -0.967 HAL B50 49 B50 HAM HAM H 0 1 N N N 26.488 11.129 -20.087 -4.007 -0.347 2.832 HAM B50 50 B50 HAN HAN H 0 1 N N N 30.438 12.723 -20.632 -4.761 -0.424 -1.386 HAN B50 51 B50 HAO HAO H 0 1 N N N 28.121 9.155 -20.467 -3.033 2.122 1.656 HAO B50 52 B50 HAP HAP H 0 1 N N N 27.861 7.090 -25.027 -0.665 6.535 -1.213 HAP B50 53 B50 HAPA HAPA H 0 0 N N N 26.246 6.493 -25.543 0.676 5.638 -1.964 HAPA B50 54 B50 HAQ HAQ H 0 1 N N N 29.176 8.634 -28.548 3.881 -0.249 0.764 HAQ B50 55 B50 HAQA HAQA H 0 0 N N N 29.427 7.964 -26.896 3.458 -1.777 -0.044 HAQA B50 56 B50 HAR HAR H 0 1 N N N 30.375 10.255 -27.112 3.135 1.015 -1.235 HAR B50 57 B50 HARA HARA H 0 0 N N N 28.748 10.878 -27.562 2.713 -0.513 -2.043 HARA B50 58 B50 HAS HAS H 0 1 N N N 27.635 5.928 -21.985 -0.147 3.511 -1.183 HAS B50 59 B50 HASA HASA H 0 0 N N N 27.049 7.555 -21.467 -1.549 4.249 -0.373 HASA B50 60 B50 HAT HAT H 0 1 N N N 27.136 7.510 -27.732 5.084 -1.273 -1.847 HAT B50 61 B50 HATA HATA H 0 0 N N N 27.118 8.585 -26.282 5.507 0.255 -1.039 HATA B50 62 B50 HAU HAU H 0 1 N N N 24.685 9.309 -30.342 7.878 -3.505 0.354 HAU B50 63 B50 HAUA HAUA H 0 0 N N N 25.719 7.984 -31.000 9.277 -2.697 -0.396 HAUA B50 64 B50 HAV HAV H 0 1 N N N 24.486 7.626 -27.056 7.532 -1.011 3.014 HAV B50 65 B50 HAVA HAVA H 0 0 N N N 23.353 8.616 -28.062 6.858 -2.518 2.349 HAVA B50 66 B50 HAW HAW H 0 1 N N N 27.554 8.600 -29.736 7.853 -0.773 -1.010 HAW B50 67 B50 HAWA HAWA H 0 0 N N N 26.796 10.209 -30.068 7.179 -2.281 -1.675 HAWA B50 68 B50 HAX HAX H 0 1 N N N 24.725 10.439 -28.062 5.435 -0.594 1.735 HAX B50 69 B50 HAXA HAXA H 0 0 N N N 25.259 9.699 -26.499 6.833 0.213 0.985 HAXA B50 70 B50 HAY HAY H 0 1 N N N 29.594 7.094 -22.216 0.628 2.599 0.989 HAY B50 71 B50 HAYA HAYA H 0 0 N N N 28.880 7.428 -23.843 -0.774 3.338 1.799 HAYA B50 72 B50 HNAZ HNAZ H 0 0 N N N 28.110 10.743 -25.314 1.371 -0.419 0.440 HNAZ B50 73 B50 HBH HBH H 0 1 N N N 26.053 7.980 -23.587 1.362 4.845 0.319 HBH B50 74 # 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 B50 CAA NBI SING N N 1 B50 OAB CBA DOUB N N 2 B50 OAC CAP SING N N 3 B50 OAD CBH SING N N 4 B50 CLAE CBB SING N N 5 B50 CAF CAG DOUB Y N 6 B50 CAF CAH SING Y N 7 B50 CAG CAI SING Y N 8 B50 CAH CAJ DOUB Y N 9 B50 CAI CBD DOUB Y N 10 B50 CAJ CBD SING Y N 11 B50 CAK CAM DOUB Y N 12 B50 CAK CBB SING Y N 13 B50 CAL CAN SING Y N 14 B50 CAL CBB DOUB Y N 15 B50 CAM CBC SING Y N 16 B50 CAN CBC DOUB Y N 17 B50 CAO CBE DOUB Y N 18 B50 CAO NBK SING Y N 19 B50 CAP CBH SING N N 20 B50 CAQ CAR SING N N 21 B50 CAQ CAT SING N N 22 B50 CAR NAZ SING N N 23 B50 CAS CAY SING N N 24 B50 CAS CBH SING N N 25 B50 CAT NBJ SING N N 26 B50 CAU CAW SING N N 27 B50 CAU NBI SING N N 28 B50 CAV CAX SING N N 29 B50 CAV NBI SING N N 30 B50 CAW NBJ SING N N 31 B50 CAX NBJ SING N N 32 B50 CAY NBK SING N N 33 B50 NAZ CBA SING N N 34 B50 CBA CBG SING N N 35 B50 CBC CBE SING N N 36 B50 CBD CBF SING N N 37 B50 CBE CBF SING Y N 38 B50 CBF CBG DOUB Y N 39 B50 CBG NBK SING Y N 40 B50 CAA HAA SING N N 41 B50 CAA HAAA SING N N 42 B50 CAA HAAB SING N N 43 B50 OAC HOAC SING N N 44 B50 OAD HOAD SING N N 45 B50 CAF HAF SING N N 46 B50 CAG HAG SING N N 47 B50 CAH HAH SING N N 48 B50 CAI HAI SING N N 49 B50 CAJ HAJ SING N N 50 B50 CAK HAK SING N N 51 B50 CAL HAL SING N N 52 B50 CAM HAM SING N N 53 B50 CAN HAN SING N N 54 B50 CAO HAO SING N N 55 B50 CAP HAP SING N N 56 B50 CAP HAPA SING N N 57 B50 CAQ HAQ SING N N 58 B50 CAQ HAQA SING N N 59 B50 CAR HAR SING N N 60 B50 CAR HARA SING N N 61 B50 CAS HAS SING N N 62 B50 CAS HASA SING N N 63 B50 CAT HAT SING N N 64 B50 CAT HATA SING N N 65 B50 CAU HAU SING N N 66 B50 CAU HAUA SING N N 67 B50 CAV HAV SING N N 68 B50 CAV HAVA SING N N 69 B50 CAW HAW SING N N 70 B50 CAW HAWA SING N N 71 B50 CAX HAX SING N N 72 B50 CAX HAXA SING N N 73 B50 CAY HAY SING N N 74 B50 CAY HAYA SING N N 75 B50 NAZ HNAZ SING N N 76 B50 CBH HBH SING N N 77 # 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 B50 SMILES ACDLabs 12.01 "Clc1ccc(cc1)c3c(c2ccccc2)c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C" B50 InChI InChI 1.03 "InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1" B50 InChIKey InChI 1.03 DXJMWRCEEVNUJU-VWLOTQADSA-N B50 SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1" B50 SMILES CACTVS 3.370 "CN1CCN(CCCNC(=O)c2n(CC[CH](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1" B50 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CC[C@@H](CO)O)c3ccc(cc3)Cl)c4ccccc4" B50 SMILES "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CCC(CO)O)c3ccc(cc3)Cl)c4ccccc4" # 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 B50 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide" B50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[(3S)-3,4-bis(oxidanyl)butyl]-4-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B50 "Create component" 2011-07-07 RCSB #