data_04M # _chem_comp.id 04M _chem_comp.name "5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPH-1158 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 505.624 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 04M _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 3SFN _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 04M CAA CAA C 0 1 N N N -77.402 42.337 -44.090 -14.424 1.810 0.760 CAA 04M 1 04M OAB OAB O 0 1 N N N -71.985 42.993 -55.743 2.553 2.443 -2.602 OAB 04M 2 04M OAC OAC O 0 1 N N N -75.298 47.391 -59.153 6.324 2.352 0.624 OAC 04M 3 04M OAD OAD O 0 1 N N N -73.139 48.148 -60.067 6.262 0.703 2.502 OAD 04M 4 04M OAE OAE O 0 1 N N N -74.065 43.348 -56.412 0.772 1.176 -2.214 OAE 04M 5 04M CAF CAF C 0 1 Y N N -73.104 42.396 -52.024 -2.886 -2.959 -1.508 CAF 04M 6 04M CAG CAG C 0 1 Y N N -72.754 43.461 -52.838 -1.612 -2.718 -1.030 CAG 04M 7 04M CAH CAH C 0 1 Y N N -72.649 42.341 -50.712 -3.956 -2.231 -1.023 CAH 04M 8 04M CAI CAI C 0 1 Y N N -72.282 47.979 -56.710 3.797 -0.377 1.408 CAI 04M 9 04M CAJ CAJ C 0 1 Y N N -71.634 47.312 -55.668 2.509 -0.737 1.067 CAJ 04M 10 04M CAK CAK C 0 1 Y N N -71.464 44.403 -51.039 -2.471 -1.018 0.421 CAK 04M 11 04M CAL CAL C 0 1 Y N N -73.311 45.920 -57.374 3.861 1.205 -0.392 CAL 04M 12 04M CAM CAM C 0 1 N N N -75.962 42.517 -44.565 -13.375 0.909 0.105 CAM 04M 13 04M CAN CAN C 0 1 N N N -75.635 44.002 -44.750 -11.996 1.227 0.686 CAN 04M 14 04M CAO CAO C 0 1 N N N -74.138 44.216 -45.019 -10.947 0.325 0.031 CAO 04M 15 04M CAP CAP C 0 1 N N N -73.275 43.027 -44.576 -9.568 0.644 0.611 CAP 04M 16 04M CAQ CAQ C 0 1 N N N -72.079 42.844 -45.527 -8.519 -0.258 -0.043 CAQ 04M 17 04M CAR CAR C 0 1 N N N -72.526 42.384 -46.924 -7.139 0.060 0.537 CAR 04M 18 04M CAS CAS C 0 1 N N N -72.421 43.534 -47.938 -6.091 -0.841 -0.117 CAS 04M 19 04M CAT CAT C 0 1 N N N -76.262 50.571 -57.284 9.106 -1.316 0.758 CAT 04M 20 04M CAU CAU C 0 1 N N N -76.064 51.176 -59.356 9.167 0.266 -1.046 CAU 04M 21 04M CAV CAV C 0 1 N N N -71.600 45.536 -53.170 -0.014 -1.489 0.454 CAV 04M 22 04M CAW CAW C 0 1 N N N -75.251 49.465 -57.287 7.578 -1.240 0.856 CAW 04M 23 04M CAX CAX C 0 1 N N N -75.246 49.956 -59.668 7.640 0.423 -1.040 CAX 04M 24 04M OAY OAY O 0 1 N N N -75.433 51.347 -58.109 9.506 -1.045 -0.587 OAY 04M 25 04M OAZ OAZ O 0 1 N N N -71.400 43.287 -48.919 -4.802 -0.544 0.424 OAZ 04M 26 04M OBA OBA O 0 1 N N N -71.112 45.283 -54.501 0.615 -0.487 -0.349 OBA 04M 27 04M CBB CBB C 0 1 N N N -72.903 43.737 -56.169 1.902 1.494 -1.901 CBB 04M 28 04M CBC CBC C 0 1 Y N N -71.931 44.465 -52.349 -1.404 -1.748 -0.066 CBC 04M 29 04M CBD CBD C 0 1 Y N N -71.866 43.365 -50.199 -3.751 -1.261 -0.053 CBD 04M 30 04M CBE CBE C 0 1 Y N N -73.179 47.297 -57.526 4.470 0.591 0.681 CBE 04M 31 04M CBF CBF C 0 1 Y N N -71.827 45.947 -55.466 1.881 -0.134 -0.013 CBF 04M 32 04M CBG CBG C 0 1 Y N N -72.628 45.238 -56.366 2.561 0.842 -0.755 CBG 04M 33 04M NBH NBH N 0 1 N N N -74.427 49.605 -58.491 7.140 0.046 0.291 NBH 04M 34 04M SBI SBI S 0 1 N N N -74.018 48.104 -58.854 6.114 1.040 1.130 SBI 04M 35 04M HAA HAA H 0 1 N N N -77.616 41.265 -43.964 -15.407 1.584 0.346 HAA 04M 36 04M HAAA HAAA H 0 0 N N N -77.538 42.854 -43.128 -14.434 1.635 1.836 HAAA 04M 37 04M HAAB HAAB H 0 0 N N N -78.090 42.762 -44.836 -14.180 2.854 0.563 HAAB 04M 38 04M HOAB HOAB H 0 0 N N N -72.316 42.108 -55.640 2.080 2.842 -3.345 HOAB 04M 39 04M HAF HAF H 0 1 N N N -73.732 41.607 -52.410 -3.046 -3.714 -2.263 HAF 04M 40 04M HAG HAG H 0 1 N N N -73.122 43.510 -53.852 -0.777 -3.289 -1.409 HAG 04M 41 04M HAH HAH H 0 1 N N N -72.906 41.497 -50.089 -4.951 -2.417 -1.400 HAH 04M 42 04M HAI HAI H 0 1 N N N -72.086 49.027 -56.883 4.282 -0.849 2.250 HAI 04M 43 04M HAJ HAJ H 0 1 N N N -70.976 47.861 -55.011 1.990 -1.490 1.641 HAJ 04M 44 04M HAK HAK H 0 1 N N N -70.788 45.161 -50.672 -2.309 -0.263 1.176 HAK 04M 45 04M HAL HAL H 0 1 N N N -73.952 45.370 -58.047 4.386 1.965 -0.951 HAL 04M 46 04M HAM HAM H 0 1 N N N -75.280 42.090 -43.815 -13.620 -0.135 0.302 HAM 04M 47 04M HAMA HAMA H 0 0 N N N -75.833 41.998 -45.526 -13.366 1.084 -0.970 HAMA 04M 48 04M HAN HAN H 0 1 N N N -76.209 44.388 -45.606 -11.751 2.271 0.489 HAN 04M 49 04M HANA HANA H 0 0 N N N -75.912 44.544 -43.834 -12.005 1.052 1.761 HANA 04M 50 04M HAO HAO H 0 1 N N N -73.998 44.361 -46.100 -11.192 -0.719 0.227 HAO 04M 51 04M HAOA HAOA H 0 0 N N N -73.811 45.107 -44.464 -10.938 0.500 -1.045 HAOA 04M 52 04M HAP HAP H 0 1 N N N -72.901 43.213 -43.558 -9.323 1.688 0.415 HAP 04M 53 04M HAPA HAPA H 0 0 N N N -73.887 42.113 -44.587 -9.577 0.469 1.687 HAPA 04M 54 04M HAQ HAQ H 0 1 N N N -71.555 43.806 -45.623 -8.764 -1.302 0.153 HAQ 04M 55 04M HAQA HAQA H 0 0 N N N -71.405 42.084 -45.104 -8.510 -0.083 -1.119 HAQA 04M 56 04M HAR HAR H 0 1 N N N -71.880 41.556 -47.253 -6.895 1.104 0.341 HAR 04M 57 04M HARA HARA H 0 0 N N N -73.571 42.046 -46.873 -7.149 -0.115 1.613 HARA 04M 58 04M HAS HAS H 0 1 N N N -73.387 43.640 -48.453 -6.335 -1.885 0.079 HAS 04M 59 04M HASA HASA H 0 0 N N N -72.175 44.460 -47.398 -6.082 -0.666 -1.193 HASA 04M 60 04M HAT HAT H 0 1 N N N -76.514 51.000 -56.303 9.550 -0.578 1.426 HAT 04M 61 04M HATA HATA H 0 0 N N N -77.257 50.325 -57.684 9.440 -2.313 1.043 HATA 04M 62 04M HAU HAU H 0 1 N N N -75.960 52.013 -60.062 9.545 0.406 -2.059 HAU 04M 63 04M HAUA HAUA H 0 0 N N N -77.153 51.024 -59.323 9.613 1.010 -0.386 HAUA 04M 64 04M HAV HAV H 0 1 N N N -70.804 46.089 -52.650 0.569 -2.409 0.409 HAV 04M 65 04M HAVA HAVA H 0 0 N N N -72.518 46.131 -53.286 -0.070 -1.144 1.486 HAVA 04M 66 04M HAW HAW H 0 1 N N N -74.618 49.533 -56.390 7.133 -2.059 0.291 HAW 04M 67 04M HAWA HAWA H 0 0 N N N -75.761 48.490 -57.293 7.273 -1.306 1.900 HAWA 04M 68 04M HAX HAX H 0 1 N N N -75.914 49.118 -59.914 7.377 1.460 -1.252 HAX 04M 69 04M HAXA HAXA H 0 0 N N N -74.589 50.163 -60.525 7.201 -0.229 -1.795 HAXA 04M 70 # # 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 04M CAM CAA SING N N 1 04M CAA HAA SING N N 2 04M CAA HAAA SING N N 3 04M CAA HAAB SING N N 4 04M CBB OAB SING N N 5 04M OAB HOAB SING N N 6 04M OAC SBI DOUB N N 7 04M OAD SBI DOUB N N 8 04M OAE CBB DOUB N N 9 04M CAG CAF DOUB Y N 10 04M CAF CAH SING Y N 11 04M CAF HAF SING N N 12 04M CAG CBC SING Y N 13 04M CAG HAG SING N N 14 04M CAH CBD DOUB Y N 15 04M CAH HAH SING N N 16 04M CBE CAI DOUB Y N 17 04M CAI CAJ SING Y N 18 04M CAI HAI SING N N 19 04M CAJ CBF DOUB Y N 20 04M CAJ HAJ SING N N 21 04M CBC CAK DOUB Y N 22 04M CAK CBD SING Y N 23 04M CAK HAK SING N N 24 04M CBE CAL SING Y N 25 04M CAL CBG DOUB Y N 26 04M CAL HAL SING N N 27 04M CAN CAM SING N N 28 04M CAM HAM SING N N 29 04M CAM HAMA SING N N 30 04M CAO CAN SING N N 31 04M CAN HAN SING N N 32 04M CAN HANA SING N N 33 04M CAO CAP SING N N 34 04M CAO HAO SING N N 35 04M CAO HAOA SING N N 36 04M CAQ CAP SING N N 37 04M CAP HAP SING N N 38 04M CAP HAPA SING N N 39 04M CAR CAQ SING N N 40 04M CAQ HAQ SING N N 41 04M CAQ HAQA SING N N 42 04M CAS CAR SING N N 43 04M CAR HAR SING N N 44 04M CAR HARA SING N N 45 04M OAZ CAS SING N N 46 04M CAS HAS SING N N 47 04M CAS HASA SING N N 48 04M OAY CAT SING N N 49 04M CAW CAT SING N N 50 04M CAT HAT SING N N 51 04M CAT HATA SING N N 52 04M CAX CAU SING N N 53 04M CAU OAY SING N N 54 04M CAU HAU SING N N 55 04M CAU HAUA SING N N 56 04M OBA CAV SING N N 57 04M CAV CBC SING N N 58 04M CAV HAV SING N N 59 04M CAV HAVA SING N N 60 04M NBH CAW SING N N 61 04M CAW HAW SING N N 62 04M CAW HAWA SING N N 63 04M CAX NBH SING N N 64 04M CAX HAX SING N N 65 04M CAX HAXA SING N N 66 04M CBD OAZ SING N N 67 04M CBF OBA SING N N 68 04M CBG CBB SING N N 69 04M SBI CBE SING N N 70 04M CBG CBF SING Y N 71 04M SBI NBH SING N N 72 # # 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 04M SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3" 04M InChI InChI 1.03 "InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)" 04M InChIKey InChI 1.03 CMGIINZLEYERNR-UHFFFAOYSA-N 04M SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1" 04M SMILES CACTVS 3.370 "CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1" 04M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3" 04M SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3" # # 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 04M "SYSTEMATIC NAME" ACDLabs 12.01 "5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid" 04M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]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 04M "Create component" 2011-06-16 RCSB 04M "Modify synonyms" 2015-01-28 RCSB 04M "Initial release" 2016-09-07 RCSB 04M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 04M _pdbx_chem_comp_synonyms.name BPH-1158 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##