data_0NR # _chem_comp.id 0NR _chem_comp.name "methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-23 _chem_comp.pdbx_modified_date 2013-05-24 _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 562.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NR _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 4E73 _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 0NR C1 C1 C 0 1 Y N N 0.856 -3.191 12.462 -4.264 1.996 -1.090 C1 0NR 1 0NR C2 C2 C 0 1 Y N N 1.938 -4.130 12.429 -4.692 2.953 -2.014 C2 0NR 2 0NR C3 C3 C 0 1 Y N N 2.875 -4.200 13.504 -5.476 2.529 -3.071 C3 0NR 3 0NR C4 C4 C 0 1 Y N N 2.695 -3.322 14.565 -5.806 1.186 -3.178 C4 0NR 4 0NR N5 N5 N 0 1 Y N N 1.657 -2.408 14.616 -5.392 0.301 -2.296 N5 0NR 5 0NR C6 C6 C 0 1 Y N N 0.731 -2.330 13.579 -4.637 0.649 -1.262 C6 0NR 6 0NR N7 N7 N 0 1 N N N -0.354 -1.376 13.637 -4.213 -0.289 -0.351 N7 0NR 7 0NR C8 C8 C 0 1 Y N N -0.463 -0.501 14.801 -4.587 -1.625 -0.527 C8 0NR 8 0NR C9 C9 C 0 1 N N N -1.310 -1.322 12.546 -3.435 0.049 0.720 C9 0NR 9 0NR C10 C10 C 0 1 N N N -1.276 -2.112 11.404 -3.035 1.324 0.953 C10 0NR 10 0NR C11 C11 C 0 1 N N N -2.245 -2.106 10.185 -2.178 1.641 2.151 C11 0NR 11 0NR C12 C12 C 0 1 Y N N -1.879 -0.935 9.272 -0.727 1.649 1.742 C12 0NR 12 0NR C13 C13 C 0 1 N N N -0.137 -3.116 11.335 -3.422 2.360 0.060 C13 0NR 13 0NR O14 O14 O 0 1 N N N -0.014 -3.875 10.366 -3.076 3.514 0.246 O14 0NR 14 0NR C15 C15 C 0 1 Y N N 0.451 0.600 14.956 -5.739 -2.111 0.080 C15 0NR 15 0NR C16 C16 C 0 1 Y N N 0.363 1.464 16.064 -6.105 -3.431 -0.095 C16 0NR 16 0NR C17 C17 C 0 1 Y N N -0.638 1.252 17.044 -5.328 -4.268 -0.874 C17 0NR 17 0NR C18 C18 C 0 1 Y N N -1.555 0.167 16.919 -4.182 -3.788 -1.480 C18 0NR 18 0NR C19 C19 C 0 1 Y N N -1.471 -0.702 15.810 -3.812 -2.468 -1.313 C19 0NR 19 0NR C20 C20 C 0 1 N N N -2.448 -0.327 12.624 -3.014 -1.015 1.661 C20 0NR 20 0NR O21 O21 O 0 1 N N N -3.617 -0.675 12.697 -2.123 -1.780 1.354 O21 0NR 21 0NR O22 O22 O 0 1 N N N -1.950 0.947 12.616 -3.621 -1.134 2.858 O22 0NR 22 0NR C23 C23 C 0 1 N N N -2.937 1.988 12.699 -3.157 -2.199 3.729 C23 0NR 23 0NR C24 C24 C 0 1 Y N N -0.665 -0.963 8.520 -0.142 2.822 1.302 C24 0NR 24 0NR C25 C25 C 0 1 Y N N -0.286 0.122 7.697 1.186 2.836 0.927 C25 0NR 25 0NR C26 C26 C 0 1 Y N N -1.119 1.274 7.603 1.939 1.663 0.992 C26 0NR 26 0NR C27 C27 C 0 1 Y N N -2.345 1.320 8.345 1.342 0.482 1.437 C27 0NR 27 0NR C28 C28 C 0 1 Y N N -2.720 0.220 9.175 0.015 0.483 1.814 C28 0NR 28 0NR C29 C29 C 0 1 N N N -0.740 2.445 6.756 3.362 1.671 0.591 C29 0NR 29 0NR O30 O30 O 0 1 N N N -1.066 3.580 7.118 3.878 2.700 0.203 O30 0NR 30 0NR N31 N31 N 0 1 N N N 0.000 2.173 5.613 4.086 0.536 0.655 N31 0NR 31 0NR C32 C32 C 0 1 N N N 0.422 3.225 4.683 5.496 0.543 0.258 C32 0NR 32 0NR C33 C33 C 0 1 N N R 0.484 2.721 3.182 5.600 0.351 -1.256 C33 0NR 33 0NR C34 C34 C 0 1 N N N 1.609 1.630 3.007 4.968 -0.988 -1.645 C34 0NR 34 0NR C35 C35 C 0 1 N N N 3.004 2.227 3.426 5.704 -2.125 -0.934 C35 0NR 35 0NR C36 C36 C 0 1 N N N 2.929 2.709 4.916 5.600 -1.932 0.580 C36 0NR 36 0NR C37 C37 C 0 1 N N S 1.832 3.813 5.088 6.232 -0.594 0.969 C37 0NR 37 0NR C38 C38 C 0 1 N N N 3.338 3.455 2.506 7.177 -2.117 -1.349 C38 0NR 38 0NR C39 C39 C 0 1 N N N 2.222 4.553 2.655 7.809 -0.779 -0.960 C39 0NR 39 0NR C40 C40 C 0 1 N N N 2.169 5.026 4.152 7.705 -0.586 0.554 C40 0NR 40 0NR C41 C41 C 0 1 N N N 0.825 3.943 2.255 7.073 0.358 -1.671 C41 0NR 41 0NR N42 N42 N 0 1 N N N 2.513 5.652 1.804 9.223 -0.771 -1.359 N42 0NR 42 0NR H1 H1 H 0 1 N N N 2.046 -4.792 11.582 -4.420 3.993 -1.905 H1 0NR 43 0NR H2 H2 H 0 1 N N N 3.691 -4.907 13.493 -5.828 3.236 -3.806 H2 0NR 44 0NR H3 H3 H 0 1 N N N 3.396 -3.354 15.386 -6.418 0.858 -4.005 H3 0NR 45 0NR H4 H4 H 0 1 N N N -3.281 -1.991 10.537 -2.449 2.621 2.544 H4 0NR 46 0NR H5 H5 H 0 1 N N N -2.148 -3.051 9.631 -2.334 0.885 2.920 H5 0NR 47 0NR H6 H6 H 0 1 N N N 1.216 0.766 14.211 -6.346 -1.458 0.690 H6 0NR 48 0NR H7 H7 H 0 1 N N N 1.056 2.286 16.167 -7.000 -3.809 0.377 H7 0NR 49 0NR H8 H8 H 0 1 N N N -0.707 1.917 17.892 -5.617 -5.300 -1.010 H8 0NR 50 0NR H9 H9 H 0 1 N N N -2.313 0.010 17.672 -3.577 -4.444 -2.088 H9 0NR 51 0NR H10 H10 H 0 1 N N N -2.167 -1.523 15.717 -2.919 -2.092 -1.790 H10 0NR 52 0NR H11 H11 H 0 1 N N N -2.439 2.968 12.685 -3.727 -2.183 4.658 H11 0NR 53 0NR H12 H12 H 0 1 N N N -3.622 1.913 11.841 -3.295 -3.160 3.234 H12 0NR 54 0NR H13 H13 H 0 1 N N N -3.507 1.879 13.634 -2.099 -2.053 3.950 H13 0NR 55 0NR H14 H14 H 0 1 N N N -0.024 -1.830 8.581 -0.725 3.730 1.251 H14 0NR 56 0NR H15 H15 H 0 1 N N N 0.637 0.078 7.138 1.641 3.753 0.583 H15 0NR 57 0NR H16 H16 H 0 1 N N N -2.985 2.187 8.276 1.919 -0.429 1.490 H16 0NR 58 0NR H17 H17 H 0 1 N N N -3.644 0.259 9.733 -0.448 -0.430 2.159 H17 0NR 59 0NR H18 H18 H 0 1 N N N 0.254 1.226 5.417 3.674 -0.286 0.965 H18 0NR 60 0NR H19 H19 H 0 1 N N N -0.305 4.050 4.724 5.946 1.497 0.535 H19 0NR 61 0NR H20 H20 H 0 1 N N N -0.490 2.298 2.895 5.076 1.161 -1.763 H20 0NR 62 0NR H21 H21 H 0 1 N N N 1.378 0.762 3.643 3.919 -0.993 -1.349 H21 0NR 63 0NR H22 H22 H 0 1 N N N 1.649 1.313 1.954 5.042 -1.125 -2.724 H22 0NR 64 0NR H23 H23 H 0 1 N N N 3.784 1.459 3.321 5.254 -3.078 -1.211 H23 0NR 65 0NR H24 H24 H 0 1 N N N 2.683 1.852 5.560 4.551 -1.938 0.876 H24 0NR 66 0NR H25 H25 H 0 1 N N N 3.905 3.121 5.211 6.124 -2.742 1.087 H25 0NR 67 0NR H26 H26 H 0 1 N N N 1.804 4.149 6.135 6.158 -0.457 2.047 H26 0NR 68 0NR H27 H27 H 0 1 N N N 3.386 3.124 1.458 7.701 -2.927 -0.842 H27 0NR 69 0NR H28 H28 H 0 1 N N N 4.309 3.879 2.802 7.251 -2.254 -2.428 H28 0NR 70 0NR H29 H29 H 0 1 N N N 3.146 5.445 4.436 8.155 0.367 0.831 H29 0NR 71 0NR H30 H30 H 0 1 N N N 1.393 5.798 4.263 8.229 -1.396 1.060 H30 0NR 72 0NR H31 H31 H 0 1 N N N 0.047 4.712 2.366 7.147 0.221 -2.750 H31 0NR 73 0NR H32 H32 H 0 1 N N N 0.861 3.607 1.208 7.523 1.312 -1.395 H32 0NR 74 0NR H33 H33 H 0 1 N N N 3.399 6.042 2.054 9.318 -0.897 -2.355 H33 0NR 75 0NR H34 H34 H 0 1 N N N 2.543 5.339 0.855 9.679 0.076 -1.056 H34 0NR 76 # 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 0NR N42 C39 SING N N 1 0NR C41 C39 SING N N 2 0NR C41 C33 SING N N 3 0NR C38 C39 SING N N 4 0NR C38 C35 SING N N 5 0NR C39 C40 SING N N 6 0NR C34 C33 SING N N 7 0NR C34 C35 SING N N 8 0NR C33 C32 SING N N 9 0NR C35 C36 SING N N 10 0NR C40 C37 SING N N 11 0NR C32 C37 SING N N 12 0NR C32 N31 SING N N 13 0NR C36 C37 SING N N 14 0NR N31 C29 SING N N 15 0NR C29 O30 DOUB N N 16 0NR C29 C26 SING N N 17 0NR C26 C25 DOUB Y N 18 0NR C26 C27 SING Y N 19 0NR C25 C24 SING Y N 20 0NR C27 C28 DOUB Y N 21 0NR C24 C12 DOUB Y N 22 0NR C28 C12 SING Y N 23 0NR C12 C11 SING N N 24 0NR C11 C10 SING N N 25 0NR O14 C13 DOUB N N 26 0NR C13 C10 SING N N 27 0NR C13 C1 SING N N 28 0NR C10 C9 DOUB N N 29 0NR C2 C1 DOUB Y N 30 0NR C2 C3 SING Y N 31 0NR C1 C6 SING Y N 32 0NR C9 C20 SING N N 33 0NR C9 N7 SING N N 34 0NR O22 C20 SING N N 35 0NR O22 C23 SING N N 36 0NR C20 O21 DOUB N N 37 0NR C3 C4 DOUB Y N 38 0NR C6 N7 SING N N 39 0NR C6 N5 DOUB Y N 40 0NR N7 C8 SING N N 41 0NR C4 N5 SING Y N 42 0NR C8 C15 DOUB Y N 43 0NR C8 C19 SING Y N 44 0NR C15 C16 SING Y N 45 0NR C19 C18 DOUB Y N 46 0NR C16 C17 DOUB Y N 47 0NR C18 C17 SING Y N 48 0NR C2 H1 SING N N 49 0NR C3 H2 SING N N 50 0NR C4 H3 SING N N 51 0NR C11 H4 SING N N 52 0NR C11 H5 SING N N 53 0NR C15 H6 SING N N 54 0NR C16 H7 SING N N 55 0NR C17 H8 SING N N 56 0NR C18 H9 SING N N 57 0NR C19 H10 SING N N 58 0NR C23 H11 SING N N 59 0NR C23 H12 SING N N 60 0NR C23 H13 SING N N 61 0NR C24 H14 SING N N 62 0NR C25 H15 SING N N 63 0NR C27 H16 SING N N 64 0NR C28 H17 SING N N 65 0NR N31 H18 SING N N 66 0NR C32 H19 SING N N 67 0NR C33 H20 SING N N 68 0NR C34 H21 SING N N 69 0NR C34 H22 SING N N 70 0NR C35 H23 SING N N 71 0NR C36 H24 SING N N 72 0NR C36 H25 SING N N 73 0NR C37 H26 SING N N 74 0NR C38 H27 SING N N 75 0NR C38 H28 SING N N 76 0NR C40 H29 SING N N 77 0NR C40 H30 SING N N 78 0NR C41 H31 SING N N 79 0NR C41 H32 SING N N 80 0NR N42 H33 SING N N 81 0NR N42 H34 SING N N 82 # 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 0NR SMILES ACDLabs 12.01 "O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7" 0NR InChI InChI 1.03 "InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-" 0NR InChIKey InChI 1.03 OVPCOPWFTZDTCI-CJYKQNLHSA-N 0NR SMILES_CANONICAL CACTVS 3.370 "COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7" 0NR SMILES CACTVS 3.370 "COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7" 0NR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N" 0NR SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)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 0NR "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate" 0NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 3-[[4-[[(1S,3R)-5-azanyl-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxidanylidene-1-phenyl-1,8-naphthyridine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0NR "Create component" 2012-03-23 RCSB 0NR "Initial release" 2013-05-29 RCSB #