data_6XD # _chem_comp.id 6XD _chem_comp.name "1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-14 _chem_comp.pdbx_modified_date 2016-12-16 _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 302.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XD _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 5LI7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6XD C4 C1 C 0 1 N N N -18.229 7.577 -19.008 -4.779 -1.614 -0.023 C4 6XD 1 6XD C5 C2 C 0 1 N N N -19.741 7.520 -18.989 -4.497 -0.759 -1.260 C5 6XD 2 6XD C6 C3 C 0 1 N N N -20.197 6.453 -19.934 -5.398 0.477 -1.242 C6 6XD 3 6XD C7 C4 C 0 1 N N N -19.661 5.175 -19.399 -5.115 1.296 0.019 C7 6XD 4 6XD C8 C5 C 0 1 N N N -20.158 4.974 -17.996 -3.649 1.733 0.025 C8 6XD 5 6XD C10 C6 C 0 1 N N N -18.186 5.267 -19.547 -5.397 0.441 1.256 C10 6XD 6 6XD N02 N1 N 0 1 N N N -20.046 5.744 -15.802 -1.344 0.915 0.012 N02 6XD 7 6XD C03 C7 C 0 1 N N N -19.701 6.429 -14.636 -0.365 -0.011 -0.001 C03 6XD 8 6XD N04 N2 N 0 1 N N N -20.297 5.963 -13.442 0.927 0.374 0.004 N04 6XD 9 6XD C05 C8 C 0 1 N N N -20.106 6.668 -12.196 1.992 -0.632 -0.011 C05 6XD 10 6XD C06 C9 C 0 1 N N N -20.054 5.702 -11.015 3.353 0.065 -0.001 C06 6XD 11 6XD C07 C10 C 0 1 N N N -21.236 4.747 -10.999 4.465 -0.985 -0.017 C07 6XD 12 6XD N08 N3 N 0 1 Y N N -22.542 5.560 -10.823 5.769 -0.317 -0.007 N08 6XD 13 6XD C09 C11 C 0 1 Y N N -23.033 5.870 -9.563 6.482 0.032 1.084 C09 6XD 14 6XD N10 N4 N 0 1 Y N N -24.082 6.653 -9.724 7.589 0.604 0.696 N10 6XD 15 6XD C11 C12 C 0 1 Y N N -24.330 6.809 -11.132 7.620 0.641 -0.645 C11 6XD 16 6XD C12 C13 C 0 1 Y N N -23.352 6.089 -11.780 6.494 0.064 -1.104 C12 6XD 17 6XD O13 O1 O 0 1 N N N -18.980 7.346 -14.642 -0.646 -1.194 -0.019 O13 6XD 18 6XD C1 C14 C 0 1 N N N -19.532 5.997 -17.122 -2.748 0.496 0.007 C1 6XD 19 6XD C2 C15 C 0 1 N N N -18.041 5.805 -17.239 -3.030 -0.359 1.244 C2 6XD 20 6XD C3 C16 C 0 1 N N N -17.576 6.300 -18.617 -4.496 -0.796 1.238 C3 6XD 21 6XD C9 C17 C 0 1 N N N -20.075 7.343 -17.512 -3.031 -0.322 -1.255 C9 6XD 22 6XD H1 H1 H 0 1 N N N -17.904 7.835 -20.027 -5.824 -1.926 -0.028 H1 6XD 23 6XD H2 H2 H 0 1 N N N -17.903 8.362 -18.310 -4.137 -2.495 -0.036 H2 6XD 24 6XD H3 H3 H 0 1 N N N -20.137 8.490 -19.325 -4.699 -1.343 -2.159 H3 6XD 25 6XD H4 H4 H 0 1 N N N -19.801 6.641 -20.943 -5.197 1.086 -2.124 H4 6XD 26 6XD H5 H5 H 0 1 N N N -21.296 6.420 -19.972 -6.443 0.166 -1.247 H5 6XD 27 6XD H6 H6 H 0 1 N N N -20.029 4.347 -20.023 -5.757 2.177 0.032 H6 6XD 28 6XD H7 H7 H 0 1 N N N -21.252 5.084 -17.971 -3.448 2.342 -0.856 H7 6XD 29 6XD H8 H8 H 0 1 N N N -19.883 3.968 -17.646 -3.447 2.316 0.924 H8 6XD 30 6XD H9 H9 H 0 1 N N N -17.746 4.284 -19.321 -5.196 1.024 2.155 H9 6XD 31 6XD H10 H10 H 0 1 N N N -17.951 5.544 -20.585 -6.442 0.129 1.252 H10 6XD 32 6XD H11 H11 H 0 1 N N N -20.715 5.006 -15.711 -1.119 1.859 0.026 H11 6XD 33 6XD H12 H12 H 0 1 N N N -20.858 5.135 -13.460 1.152 1.318 0.018 H12 6XD 34 6XD H13 H13 H 0 1 N N N -19.161 7.228 -12.243 1.903 -1.268 0.870 H13 6XD 35 6XD H14 H14 H 0 1 N N N -20.941 7.369 -12.049 1.902 -1.242 -0.910 H14 6XD 36 6XD H15 H15 H 0 1 N N N -19.126 5.115 -11.079 3.442 0.701 -0.882 H15 6XD 37 6XD H16 H16 H 0 1 N N N -20.057 6.284 -10.082 3.442 0.675 0.898 H16 6XD 38 6XD H17 H17 H 0 1 N N N -21.273 4.191 -11.947 4.376 -1.621 0.864 H17 6XD 39 6XD H18 H18 H 0 1 N N N -21.127 4.040 -10.164 4.376 -1.595 -0.916 H18 6XD 40 6XD H19 H19 H 0 1 N N N -22.629 5.531 -8.620 6.186 -0.135 2.110 H19 6XD 41 6XD H20 H20 H 0 1 N N N -25.126 7.378 -11.590 8.413 1.057 -1.249 H20 6XD 42 6XD H21 H21 H 0 1 N N N -23.247 5.967 -12.848 6.213 -0.066 -2.139 H21 6XD 43 6XD H22 H22 H 0 1 N N N -17.798 4.738 -17.130 -2.388 -1.240 1.231 H22 6XD 44 6XD H23 H23 H 0 1 N N N -17.533 6.380 -16.451 -2.829 0.225 2.142 H23 6XD 45 6XD H24 H24 H 0 1 N N N -16.479 6.339 -18.695 -4.697 -1.405 2.119 H24 6XD 46 6XD H25 H25 H 0 1 N N N -19.599 8.135 -16.915 -2.389 -1.203 -1.268 H25 6XD 47 6XD H26 H26 H 0 1 N N N -21.164 7.374 -17.360 -2.830 0.287 -2.136 H26 6XD 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 6XD C6 C7 SING N N 1 6XD C6 C5 SING N N 2 6XD C10 C7 SING N N 3 6XD C10 C3 SING N N 4 6XD C7 C8 SING N N 5 6XD C4 C5 SING N N 6 6XD C4 C3 SING N N 7 6XD C5 C9 SING N N 8 6XD C3 C2 SING N N 9 6XD C8 C1 SING N N 10 6XD C9 C1 SING N N 11 6XD C2 C1 SING N N 12 6XD C1 N02 SING N N 13 6XD N02 C03 SING N N 14 6XD O13 C03 DOUB N N 15 6XD C03 N04 SING N N 16 6XD N04 C05 SING N N 17 6XD C05 C06 SING N N 18 6XD C12 C11 DOUB Y N 19 6XD C12 N08 SING Y N 20 6XD C11 N10 SING Y N 21 6XD C06 C07 SING N N 22 6XD C07 N08 SING N N 23 6XD N08 C09 SING Y N 24 6XD N10 C09 DOUB Y N 25 6XD C4 H1 SING N N 26 6XD C4 H2 SING N N 27 6XD C5 H3 SING N N 28 6XD C6 H4 SING N N 29 6XD C6 H5 SING N N 30 6XD C7 H6 SING N N 31 6XD C8 H7 SING N N 32 6XD C8 H8 SING N N 33 6XD C10 H9 SING N N 34 6XD C10 H10 SING N N 35 6XD N02 H11 SING N N 36 6XD N04 H12 SING N N 37 6XD C05 H13 SING N N 38 6XD C05 H14 SING N N 39 6XD C06 H15 SING N N 40 6XD C06 H16 SING N N 41 6XD C07 H17 SING N N 42 6XD C07 H18 SING N N 43 6XD C09 H19 SING N N 44 6XD C11 H20 SING N N 45 6XD C12 H21 SING N N 46 6XD C2 H22 SING N N 47 6XD C2 H23 SING N N 48 6XD C3 H24 SING N N 49 6XD C9 H25 SING N N 50 6XD C9 H26 SING N N 51 # 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 6XD InChI InChI 1.03 "InChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/t13-,14+,15-,17-" 6XD InChIKey InChI 1.03 JODLYBRKXRTSIK-LTBQPASTSA-N 6XD SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3" 6XD SMILES CACTVS 3.385 "O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3" 6XD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cn(cn1)CCCNC(=O)NC23CC4CC(C2)CC(C4)C3" 6XD SMILES "OpenEye OEToolkits" 2.0.5 "c1cn(cn1)CCCNC(=O)NC23CC4CC(C2)CC(C4)C3" # 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 6XD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XD "Create component" 2016-07-14 EBI 6XD "Initial release" 2016-12-21 RCSB #