data_HC7 # _chem_comp.id HC7 _chem_comp.name "(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2008-12-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 494.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HC7 _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 3FEG _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 HC7 CAW CAW C 0 1 N N N 25.766 61.114 -2.783 -7.783 0.155 -0.795 CAW HC7 1 HC7 NBG NBG N 1 1 N N N 26.697 61.585 -3.819 -9.234 -0.031 -0.657 NBG HC7 2 HC7 CAC CAC C 0 1 N N N 27.775 60.593 -4.007 -9.751 0.890 0.364 CAC HC7 3 HC7 CAD CAD C 0 1 N N N 25.936 61.760 -5.063 -9.888 0.246 -1.943 CAD HC7 4 HC7 CAT CAT C 0 1 N N N 27.284 62.877 -3.440 -9.513 -1.416 -0.254 CAT HC7 5 HC7 CAR CAR C 0 1 N N N 27.898 62.797 -2.039 -8.832 -1.702 1.087 CAR HC7 6 HC7 OAX OAX O 0 1 N N N 26.903 62.408 -1.086 -7.427 -1.464 0.961 OAX HC7 7 HC7 CBE CBE C 0 1 N N S 26.451 61.084 -1.417 -7.105 -0.134 0.547 CBE HC7 8 HC7 OAG OAG O 0 1 N N N 27.565 60.194 -1.440 -7.569 0.797 1.527 OAG HC7 9 HC7 CBD CBD C 0 1 Y N N 25.433 60.590 -0.385 -5.611 -0.002 0.394 CBD HC7 10 HC7 CAQ CAQ C 0 1 Y N N 24.995 59.271 -0.385 -5.002 1.221 0.612 CAQ HC7 11 HC7 CAO CAO C 0 1 Y N N 24.063 58.837 0.576 -3.634 1.347 0.474 CAO HC7 12 HC7 CAP CAP C 0 1 Y N N 24.939 61.479 0.558 -4.854 -1.106 0.043 CAP HC7 13 HC7 CAN CAN C 0 1 Y N N 24.011 61.045 1.507 -3.487 -0.991 -0.098 CAN HC7 14 HC7 CBC CBC C 0 1 Y N N 23.571 59.722 1.537 -2.867 0.240 0.114 CBC HC7 15 HC7 CBB CBB C 0 1 Y N N 22.612 59.300 2.494 -1.398 0.369 -0.035 CBB HC7 16 HC7 CAM CAM C 0 1 Y N N 22.605 58.025 3.056 -0.781 1.601 0.189 CAM HC7 17 HC7 CAK CAK C 0 1 Y N N 21.638 57.635 4.003 0.578 1.723 0.051 CAK HC7 18 HC7 CAL CAL C 0 1 Y N N 21.611 60.174 2.892 -0.634 -0.742 -0.395 CAL HC7 19 HC7 CAJ CAJ C 0 1 Y N N 20.641 59.782 3.806 0.725 -0.624 -0.534 CAJ HC7 20 HC7 CBA CBA C 0 1 Y N N 20.641 58.516 4.376 1.346 0.611 -0.315 CBA HC7 21 HC7 CAZ CAZ C 0 1 N N N 19.569 58.123 5.396 2.803 0.739 -0.464 CAZ HC7 22 HC7 OAE OAE O 0 1 N N N 18.624 58.888 5.616 3.340 1.809 -0.269 OAE HC7 23 HC7 CAV CAV C 0 1 N N N 19.705 56.804 6.167 3.628 -0.458 -0.858 CAV HC7 24 HC7 NBF NBF N 1 1 N N N 18.907 56.761 7.426 5.052 -0.095 -0.851 NBF HC7 25 HC7 CAA CAA C 0 1 N N N 19.235 55.480 8.067 5.289 0.975 -1.830 CAA HC7 26 HC7 CAB CAB C 0 1 N N N 17.455 56.779 7.145 5.431 0.374 0.488 CAB HC7 27 HC7 CAU CAU C 0 1 N N N 19.210 57.882 8.341 5.858 -1.270 -1.206 CAU HC7 28 HC7 CAS CAS C 0 1 N N N 20.563 57.809 9.043 7.343 -0.907 -1.143 CAS HC7 29 HC7 OAY OAY O 0 1 N N N 21.579 57.808 8.116 7.719 -0.668 0.214 OAY HC7 30 HC7 PBH PBH P 0 1 N N N 23.040 57.314 8.523 9.213 -0.261 0.653 PBH HC7 31 HC7 OAH OAH O 0 1 N N N 23.539 58.255 9.670 10.217 -1.479 0.332 OAH HC7 32 HC7 OAI OAI O 0 1 N N N 23.822 57.584 7.222 9.639 0.940 -0.100 OAI HC7 33 HC7 OAF OAF O 0 1 N N N 23.046 55.845 8.849 9.243 0.057 2.231 OAF HC7 34 HC7 H1AW H1AW H 0 0 N N N 25.428 60.099 -3.038 -7.399 -0.529 -1.551 H1AW HC7 35 HC7 H2AW H2AW H 0 0 N N N 24.910 61.803 -2.736 -7.575 1.182 -1.094 H2AW HC7 36 HC7 H1AC H1AC H 0 0 N N N 27.865 60.346 -5.075 -9.440 0.550 1.351 H1AC HC7 37 HC7 H2AC H2AC H 0 0 N N N 28.726 61.012 -3.646 -9.358 1.891 0.183 H2AC HC7 38 HC7 H3AC H3AC H 0 0 N N N 27.537 59.681 -3.439 -10.840 0.913 0.314 H3AC HC7 39 HC7 H1AD H1AD H 0 0 N N N 24.861 61.804 -4.833 -10.964 0.107 -1.841 H1AD HC7 40 HC7 H2AD H2AD H 0 0 N N N 26.244 62.695 -5.553 -9.680 1.273 -2.242 H2AD HC7 41 HC7 H3AD H3AD H 0 0 N N N 26.133 60.912 -5.735 -9.503 -0.438 -2.700 H3AD HC7 42 HC7 H1AT H1AT H 0 0 N N N 28.069 63.142 -4.163 -10.590 -1.555 -0.151 H1AT HC7 43 HC7 H2AT H2AT H 0 0 N N N 26.493 63.641 -3.439 -9.129 -2.100 -1.010 H2AT HC7 44 HC7 H1AR H1AR H 0 0 N N N 28.709 62.054 -2.040 -9.245 -1.046 1.853 H1AR HC7 45 HC7 H2AR H2AR H 0 0 N N N 28.294 63.785 -1.763 -9.002 -2.741 1.367 H2AR HC7 46 HC7 HOAG HOAG H 0 0 N N N 27.794 59.996 -2.340 -7.180 0.673 2.403 HOAG HC7 47 HC7 HAQ HAQ H 0 1 N N N 25.370 58.578 -1.124 -5.597 2.078 0.889 HAQ HC7 48 HC7 HAO HAO H 0 1 N N N 23.726 57.811 0.570 -3.160 2.302 0.643 HAO HC7 49 HC7 HAP HAP H 0 1 N N N 25.272 62.506 0.558 -5.335 -2.059 -0.122 HAP HC7 50 HC7 HAN HAN H 0 1 N N N 23.627 61.747 2.232 -2.897 -1.854 -0.372 HAN HC7 51 HC7 HAM HAM H 0 1 N N N 23.363 57.316 2.757 -1.374 2.458 0.471 HAM HC7 52 HC7 HAK HAK H 0 1 N N N 21.676 56.647 4.438 1.055 2.676 0.225 HAK HC7 53 HC7 HAL HAL H 0 1 N N N 21.585 61.174 2.485 -1.113 -1.695 -0.564 HAL HC7 54 HC7 HAJ HAJ H 0 1 N N N 19.865 60.481 4.081 1.316 -1.485 -0.812 HAJ HC7 55 HC7 H1AV H1AV H 0 0 N N N 19.358 55.990 5.514 3.456 -1.267 -0.149 H1AV HC7 56 HC7 H2AV H2AV H 0 0 N N N 20.763 56.702 6.450 3.341 -0.784 -1.858 H2AV HC7 57 HC7 H1AA H1AA H 0 0 N N N 19.317 54.696 7.300 4.637 1.820 -1.609 H1AA HC7 58 HC7 H2AA H2AA H 0 0 N N N 20.192 55.572 8.601 6.329 1.294 -1.774 H2AA HC7 59 HC7 H3AA H3AA H 0 0 N N N 18.441 55.213 8.780 5.076 0.604 -2.833 H3AA HC7 60 HC7 H1AB H1AB H 0 0 N N N 16.898 56.783 8.093 5.452 -0.471 1.176 H1AB HC7 61 HC7 H2AB H2AB H 0 0 N N N 17.204 57.682 6.568 6.419 0.832 0.446 H2AB HC7 62 HC7 H3AB H3AB H 0 0 N N N 17.183 55.885 6.564 4.704 1.108 0.835 H3AB HC7 63 HC7 H1AU H1AU H 0 0 N N N 19.195 58.808 7.747 5.652 -2.078 -0.503 H1AU HC7 64 HC7 H2AU H2AU H 0 0 N N N 18.451 57.842 9.136 5.606 -1.594 -2.216 H2AU HC7 65 HC7 H1AS H1AS H 0 0 N N N 20.676 58.681 9.704 7.936 -1.730 -1.544 H1AS HC7 66 HC7 H2AS H2AS H 0 0 N N N 20.613 56.881 9.632 7.523 -0.009 -1.734 H2AS HC7 67 HC7 H34 H34 H 0 1 N N N 23.640 57.753 10.470 9.998 -2.300 0.792 H34 HC7 68 HC7 H35 H35 H 0 1 N N N 23.047 55.341 8.043 10.114 0.309 2.565 H35 HC7 69 # # 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 HC7 CAW CBE SING N N 1 HC7 CAW H1AW SING N N 2 HC7 CAW H2AW SING N N 3 HC7 NBG CAT SING N N 4 HC7 NBG CAW SING N N 5 HC7 CAC NBG SING N N 6 HC7 CAC H1AC SING N N 7 HC7 CAC H2AC SING N N 8 HC7 CAC H3AC SING N N 9 HC7 CAD NBG SING N N 10 HC7 CAD H1AD SING N N 11 HC7 CAD H2AD SING N N 12 HC7 CAD H3AD SING N N 13 HC7 CAT CAR SING N N 14 HC7 CAT H1AT SING N N 15 HC7 CAT H2AT SING N N 16 HC7 CAR OAX SING N N 17 HC7 CAR H1AR SING N N 18 HC7 CAR H2AR SING N N 19 HC7 CBE OAX SING N N 20 HC7 CBE CBD SING N N 21 HC7 OAG CBE SING N N 22 HC7 OAG HOAG SING N N 23 HC7 CBD CAQ DOUB Y N 24 HC7 CBD CAP SING Y N 25 HC7 CAQ CAO SING Y N 26 HC7 CAQ HAQ SING N N 27 HC7 CAO CBC DOUB Y N 28 HC7 CAO HAO SING N N 29 HC7 CAP CAN DOUB Y N 30 HC7 CAP HAP SING N N 31 HC7 CAN CBC SING Y N 32 HC7 CAN HAN SING N N 33 HC7 CBC CBB SING Y N 34 HC7 CBB CAL DOUB Y N 35 HC7 CBB CAM SING Y N 36 HC7 CAM CAK DOUB Y N 37 HC7 CAM HAM SING N N 38 HC7 CAK CBA SING Y N 39 HC7 CAK HAK SING N N 40 HC7 CAL CAJ SING Y N 41 HC7 CAL HAL SING N N 42 HC7 CAJ CBA DOUB Y N 43 HC7 CAJ HAJ SING N N 44 HC7 CBA CAZ SING N N 45 HC7 CAZ OAE DOUB N N 46 HC7 CAZ CAV SING N N 47 HC7 CAV NBF SING N N 48 HC7 CAV H1AV SING N N 49 HC7 CAV H2AV SING N N 50 HC7 NBF CAA SING N N 51 HC7 NBF CAU SING N N 52 HC7 CAA H1AA SING N N 53 HC7 CAA H2AA SING N N 54 HC7 CAA H3AA SING N N 55 HC7 CAB NBF SING N N 56 HC7 CAB H1AB SING N N 57 HC7 CAB H2AB SING N N 58 HC7 CAB H3AB SING N N 59 HC7 CAU CAS SING N N 60 HC7 CAU H1AU SING N N 61 HC7 CAU H2AU SING N N 62 HC7 CAS H1AS SING N N 63 HC7 CAS H2AS SING N N 64 HC7 OAY PBH SING N N 65 HC7 OAY CAS SING N N 66 HC7 PBH OAF SING N N 67 HC7 PBH OAH SING N N 68 HC7 OAI PBH DOUB N N 69 HC7 OAH H34 SING N N 70 HC7 OAF H35 SING N N 71 # # 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 HC7 SMILES ACDLabs 10.04 "O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3" HC7 SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3" HC7 SMILES CACTVS 3.341 "C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3" HC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C" HC7 SMILES "OpenEye OEToolkits" 1.5.0 "C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C" HC7 InChI InChI 1.03 "InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1" HC7 InChIKey InChI 1.03 MERLSFHNUMSODQ-XMMPIXPASA-P # # 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 HC7 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium" HC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-2-oxo-ethyl]-dimethyl-(2-phosphonooxyethyl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HC7 "Create component" 2008-12-04 RCSB HC7 "Modify aromatic_flag" 2011-06-04 RCSB HC7 "Modify descriptor" 2011-06-04 RCSB HC7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HC7 _pdbx_chem_comp_synonyms.name "2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##