data_XX7 # _chem_comp.id XX7 _chem_comp.name "2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-22 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 341.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XX7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 XX7 O4 O4 O 0 1 N N N 27.745 61.321 89.491 6.442 -0.190 -1.836 O4 XX7 1 XX7 C19 C19 C 0 1 N N N 28.805 60.650 88.763 5.931 -1.314 -1.117 C19 XX7 2 XX7 C18 C18 C 0 1 N N N 28.329 59.276 88.287 5.604 -0.896 0.318 C18 XX7 3 XX7 C20 C20 C 0 1 N N N 29.128 58.780 87.091 6.843 -0.272 0.962 C20 XX7 4 XX7 O3 O3 O 0 1 N N N 28.646 57.506 86.648 7.312 0.804 0.148 O3 XX7 5 XX7 N N N 0 1 N N N 28.412 58.289 89.399 4.511 0.086 0.305 N XX7 6 XX7 C17 C17 C 0 1 N N N 27.277 57.322 89.426 3.203 -0.582 0.268 C17 XX7 7 XX7 O2 O2 O 0 1 N N N 28.492 55.227 89.655 2.185 1.275 1.434 O2 XX7 8 XX7 C15 C15 C 0 1 N N N 26.369 55.431 90.768 0.731 -0.224 0.217 C15 XX7 9 XX7 O1 O1 O 0 1 N N N 25.583 55.355 89.602 -0.301 0.756 0.088 O1 XX7 10 XX7 C10 C10 C 0 1 Y N N 24.258 54.988 89.650 -1.580 0.302 0.039 C10 XX7 11 XX7 C5 C5 C 0 1 Y N N 23.471 55.309 88.540 -2.681 1.254 -0.093 C5 XX7 12 XX7 C6 C6 C 0 1 Y N N 24.040 55.961 87.441 -2.445 2.632 -0.169 C6 XX7 13 XX7 C1 C1 C 0 1 Y N N 23.276 56.329 86.338 -3.498 3.492 -0.292 C1 XX7 14 XX7 C2 C2 C 0 1 Y N N 21.921 56.019 86.316 -4.804 3.019 -0.341 C2 XX7 15 XX7 C3 C3 C 0 1 Y N N 21.347 55.352 87.393 -5.065 1.680 -0.269 C3 XX7 16 XX7 C4 C4 C 0 1 Y N N 22.105 54.985 88.517 -4.009 0.775 -0.144 C4 XX7 17 XX7 C7 C7 C 0 1 Y N N 21.558 54.321 89.619 -4.243 -0.670 -0.062 C7 XX7 18 XX7 C11 C11 C 0 1 Y N N 20.215 53.932 89.633 -5.537 -1.194 -0.107 C11 XX7 19 XX7 C12 C12 C 0 1 Y N N 19.691 53.271 90.733 -5.725 -2.544 -0.028 C12 XX7 20 XX7 C13 C13 C 0 1 Y N N 20.489 52.964 91.824 -4.642 -3.406 0.097 C13 XX7 21 XX7 C14 C14 C 0 1 Y N N 21.842 53.323 91.816 -3.367 -2.925 0.143 C14 XX7 22 XX7 C8 C8 C 0 1 Y N N 22.364 53.995 90.725 -3.139 -1.542 0.064 C8 XX7 23 XX7 C9 C9 C 0 1 Y N N 23.723 54.360 90.750 -1.823 -1.028 0.106 C9 XX7 24 XX7 C16 C16 C 0 1 N N S 27.635 56.145 90.348 2.093 0.471 0.255 C16 XX7 25 XX7 H4 H4 H 0 1 N N N 28.020 61.468 90.388 6.671 -0.382 -2.756 H4 XX7 26 XX7 H191 1H19 H 0 0 N N N 29.087 61.258 87.891 5.026 -1.677 -1.605 H191 XX7 27 XX7 H192 2H19 H 0 0 N N N 29.672 60.520 89.428 6.679 -2.107 -1.103 H192 XX7 28 XX7 H18 H18 H 0 1 N N N 27.282 59.383 87.968 5.298 -1.772 0.891 H18 XX7 29 XX7 H201 1H20 H 0 0 N N N 29.031 59.505 86.270 6.587 0.106 1.952 H201 XX7 30 XX7 H202 2H20 H 0 0 N N N 30.181 58.674 87.390 7.624 -1.027 1.053 H202 XX7 31 XX7 H H H 0 1 N N N 29.260 57.770 89.291 4.611 0.728 -0.467 H XX7 32 XX7 H3 H3 H 0 1 N N N 28.539 57.518 85.704 8.098 1.248 0.497 H3 XX7 33 XX7 H171 1H17 H 0 0 N N N 26.375 57.824 89.804 3.133 -1.194 -0.631 H171 XX7 34 XX7 H172 2H17 H 0 0 N N N 27.086 56.949 88.409 3.094 -1.215 1.149 H172 XX7 35 XX7 H16 H16 H 0 1 N N N 28.157 56.528 91.238 2.203 1.104 -0.625 H16 XX7 36 XX7 H2 H2 H 0 1 N N N 28.681 55.564 88.787 2.096 0.776 2.257 H2 XX7 37 XX7 H151 1H15 H 0 0 N N N 25.846 55.990 91.558 0.584 -0.787 1.139 H151 XX7 38 XX7 H152 2H15 H 0 0 N N N 26.580 54.435 91.184 0.694 -0.905 -0.634 H152 XX7 39 XX7 H9 H9 H 0 1 N N N 24.334 54.151 91.616 -0.992 -1.713 0.199 H9 XX7 40 XX7 H6 H6 H 0 1 N N N 25.097 56.184 87.449 -1.435 3.012 -0.132 H6 XX7 41 XX7 H1 H1 H 0 1 N N N 23.731 56.850 85.508 -3.314 4.554 -0.350 H1 XX7 42 XX7 HA HA H 0 1 N N N 21.316 56.295 85.465 -5.621 3.718 -0.438 HA XX7 43 XX7 HB HB H 0 1 N N N 20.295 55.111 87.364 -6.084 1.323 -0.308 HB XX7 44 XX7 H11 H11 H 0 1 N N N 19.584 54.147 88.784 -6.386 -0.534 -0.203 H11 XX7 45 XX7 H12 H12 H 0 1 N N N 18.648 52.992 90.740 -6.727 -2.947 -0.062 H12 XX7 46 XX7 H13 H13 H 0 1 N N N 20.069 52.450 92.676 -4.812 -4.471 0.158 H13 XX7 47 XX7 H14 H14 H 0 1 N N N 22.474 53.077 92.656 -2.534 -3.606 0.240 H14 XX7 48 # 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 XX7 O4 C19 SING N N 1 XX7 O4 H4 SING N N 2 XX7 C19 C18 SING N N 3 XX7 C19 H191 SING N N 4 XX7 C19 H192 SING N N 5 XX7 C18 C20 SING N N 6 XX7 C18 N SING N N 7 XX7 C18 H18 SING N N 8 XX7 C20 O3 SING N N 9 XX7 C20 H201 SING N N 10 XX7 C20 H202 SING N N 11 XX7 O3 H3 SING N N 12 XX7 N C17 SING N N 13 XX7 N H SING N N 14 XX7 C17 C16 SING N N 15 XX7 C17 H171 SING N N 16 XX7 C17 H172 SING N N 17 XX7 O2 C16 SING N N 18 XX7 O2 H2 SING N N 19 XX7 C15 O1 SING N N 20 XX7 C15 C16 SING N N 21 XX7 C15 H151 SING N N 22 XX7 C15 H152 SING N N 23 XX7 O1 C10 SING N N 24 XX7 C10 C5 SING Y N 25 XX7 C10 C9 DOUB Y N 26 XX7 C5 C6 SING Y N 27 XX7 C5 C4 DOUB Y N 28 XX7 C6 C1 DOUB Y N 29 XX7 C6 H6 SING N N 30 XX7 C1 C2 SING Y N 31 XX7 C1 H1 SING N N 32 XX7 C2 C3 DOUB Y N 33 XX7 C2 HA SING N N 34 XX7 C3 C4 SING Y N 35 XX7 C3 HB SING N N 36 XX7 C4 C7 SING Y N 37 XX7 C7 C11 SING Y N 38 XX7 C7 C8 DOUB Y N 39 XX7 C11 C12 DOUB Y N 40 XX7 C11 H11 SING N N 41 XX7 C12 C13 SING Y N 42 XX7 C12 H12 SING N N 43 XX7 C13 C14 DOUB Y N 44 XX7 C13 H13 SING N N 45 XX7 C14 C8 SING Y N 46 XX7 C14 H14 SING N N 47 XX7 C8 C9 SING Y N 48 XX7 C9 H9 SING N N 49 XX7 C16 H16 SING N N 50 # 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 XX7 SMILES ACDLabs 10.04 "OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO" XX7 SMILES_CANONICAL CACTVS 3.341 "OCC(CO)NC[C@H](O)COc1cc2ccccc2c3ccccc13" XX7 SMILES CACTVS 3.341 "OCC(CO)NC[CH](O)COc1cc2ccccc2c3ccccc13" XX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c3c2cccc3)OC[C@H](CNC(CO)CO)O" XX7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c3c2cccc3)OCC(CNC(CO)CO)O" XX7 InChI InChI 1.03 "InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m0/s1" XX7 InChIKey InChI 1.03 WXMOCMHFWHZBSU-INIZCTEOSA-N # 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 XX7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[(2S)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol" XX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2S)-2-hydroxy-3-phenanthren-9-yloxy-propyl]amino]propane-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XX7 "Create component" 2007-06-22 RCSB XX7 "Modify descriptor" 2011-06-04 RCSB #