data_7J0 # _chem_comp.id 7J0 _chem_comp.name "(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H40 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-01-06 _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 572.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7J0 _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 5TRY _chem_comp.pdbx_subcomponent_list "HCI 7J3 7C9 7CD" _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 7J0 C33 C19 C 0 1 N N N 77.255 -27.539 197.359 3.633 -1.013 0.400 C1 HCI 1 7J0 O42 O5 O 0 1 N N N 77.832 -28.601 197.466 3.150 -1.496 1.401 O1 HCI 2 7J0 C34 C20 C 0 1 N N N 78.110 -26.241 197.559 4.798 -1.690 -0.276 C2 HCI 3 7J0 C35 C27 C 0 1 N N N 79.201 -25.888 196.453 5.172 -2.955 0.498 C3 HCI 4 7J0 C36 C28 C 0 1 Y N N 80.464 -25.102 196.876 6.338 -3.631 -0.177 "C1'" HCI 5 7J0 C37 C29 C 0 1 Y N N 80.729 -24.830 198.221 7.631 -3.306 0.186 "C2'" HCI 6 7J0 C38 C30 C 0 1 Y N N 81.858 -24.125 198.651 8.700 -3.926 -0.434 "C3'" HCI 7 7J0 C39 C31 C 0 1 Y N N 82.794 -23.650 197.742 8.475 -4.872 -1.416 "C4'" HCI 8 7J0 C40 C32 C 0 1 Y N N 82.565 -23.900 196.390 7.182 -5.198 -1.779 "C5'" HCI 9 7J0 C41 C33 C 0 1 Y N N 81.430 -24.609 195.970 6.113 -4.582 -1.156 "C6'" HCI 10 7J0 C22 C2 C 0 1 N N S 74.951 -28.729 196.843 1.924 0.721 0.476 C22 7J3 11 7J0 C23 C4 C 0 1 N N N 73.382 -28.437 196.912 1.860 2.206 0.113 C23 7J3 12 7J0 C24 C5 C 0 1 N N N 72.776 -27.679 198.153 3.010 2.932 0.763 C24 7J3 13 7J0 C26 C6 C 0 1 N N N 71.514 -25.693 199.160 2.341 4.968 -0.425 C26 7J3 14 7J0 C27 C7 C 0 1 N N N 70.054 -25.216 198.970 3.199 5.635 -1.504 C27 7J3 15 7J0 C28 C8 C 0 1 N N N 69.874 -24.400 197.703 4.267 6.504 -0.836 C28 7J3 16 7J0 C29 C9 C 0 1 N N N 70.388 -25.208 196.519 5.174 5.626 0.029 C29 7J3 17 7J0 C30 C18 C 0 1 N N N 71.834 -25.716 196.722 4.338 4.959 1.125 C30 7J3 18 7J0 O01 O1 O 0 1 N N N 75.512 -28.836 194.512 0.822 -0.888 -0.854 O01 7J3 19 7J0 C02 C21 C 0 1 N N N 75.159 -29.457 195.496 0.701 0.020 -0.059 C02 7J3 20 7J0 N25 N3 N 0 1 N N N 72.069 -26.440 197.986 3.220 4.236 0.498 N25 7J3 21 7J0 O31 O4 O 0 1 N N N 72.910 -28.143 199.266 3.745 2.342 1.526 O31 7J3 22 7J0 N32 N4 N 0 1 N N N 75.821 -27.523 197.045 3.125 0.125 -0.113 N32 7J3 23 7J0 O20 O3 O 0 1 N N N 76.926 -33.121 194.000 -2.327 -1.150 1.995 O20 7C9 24 7J0 N03 N1 N 0 1 N N N 74.921 -30.830 195.526 -0.526 0.403 0.346 N03 7C9 25 7J0 C04 C22 C 0 1 N N S 75.052 -31.579 194.291 -1.714 -0.278 -0.174 C04 7C9 26 7J0 C05 C23 C 0 1 N N N 73.620 -31.928 193.687 -2.900 0.649 -0.094 C05 7C9 27 7J0 O18 O2 O 0 1 N N N 72.665 -32.122 194.405 -2.765 1.768 0.352 O18 7C9 28 7J0 C19 C10 C 0 1 N N N 75.710 -32.951 194.708 -1.990 -1.531 0.660 C19 7C9 29 7J0 C21 C1 C 0 1 N N N 77.023 -34.310 193.237 -2.604 -2.252 2.862 C21 7C9 30 7J0 C11 C15 C 0 1 Y N N 70.077 -29.085 189.640 -8.747 -0.846 -2.004 C11 7CD 31 7J0 C10 C16 C 0 1 Y N N 70.683 -30.071 188.917 -8.044 0.046 -2.756 C10 7CD 32 7J0 C12 C14 C 0 1 Y N N 70.110 -29.078 191.062 -8.335 -1.124 -0.690 C12 7CD 33 7J0 C14 C3 C 0 1 Y N N 70.801 -30.081 193.160 -6.775 -0.753 1.145 C14 7CD 34 7J0 C13 C17 C 0 1 Y N N 70.792 -30.124 191.739 -7.187 -0.475 -0.170 C13 7CD 35 7J0 C15 C13 C 0 1 Y N N 70.190 -29.090 193.887 -7.480 -1.641 1.898 C15 7CD 36 7J0 N06 N2 N 0 1 N N N 73.494 -31.979 192.277 -4.109 0.234 -0.520 N06 7CD 37 7J0 C07 C24 C 0 1 N N N 72.167 -32.289 191.655 -5.262 1.135 -0.443 C07 7CD 38 7J0 C08 C25 C 0 1 Y N N 71.425 -31.154 190.962 -6.484 0.434 -0.978 C08 7CD 39 7J0 C09 C26 C 0 1 Y N N 71.372 -31.123 189.589 -6.920 0.688 -2.242 C09 7CD 40 7J0 C16 C11 C 0 1 Y N N 69.512 -28.051 193.203 -8.608 -2.279 1.386 C16 7CD 41 7J0 C17 C12 C 0 1 Y N N 69.485 -28.057 191.833 -9.038 -2.034 0.118 C17 7CD 42 7J0 H25 H25 H 0 1 N N N 78.638 -26.341 198.519 4.522 -1.956 -1.296 H21 HCI 43 7J0 H26 H26 H 0 1 N N N 77.411 -25.393 197.612 5.651 -1.011 -0.296 H22 HCI 44 7J0 H34 H34 H 0 1 N N N 78.695 -25.294 195.678 5.449 -2.689 1.518 H31 HCI 45 7J0 H35 H35 H 0 1 N N N 79.543 -26.840 196.020 4.320 -3.634 0.518 H32 HCI 46 7J0 H36 H36 H 0 1 N N N 80.028 -25.181 198.964 7.807 -2.566 0.953 "H2'" HCI 47 7J0 H37 H37 H 0 1 N N N 82.004 -23.947 199.706 9.710 -3.671 -0.151 "H3'" HCI 48 7J0 H38 H38 H 0 1 N N N 83.668 -23.107 198.071 9.310 -5.356 -1.901 "H4'" HCI 49 7J0 H39 H39 H 0 1 N N N 83.272 -23.543 195.655 7.006 -5.937 -2.547 "H5'" HCI 50 7J0 H40 H40 H 0 1 N N N 81.289 -24.785 194.914 5.102 -4.836 -1.439 "H6'" HCI 51 7J0 H4 H4 H 0 1 N N N 75.177 -29.448 197.644 1.959 0.613 1.560 H4 7J3 52 7J0 H6 H6 H 0 1 N N N 73.130 -27.841 196.022 1.926 2.318 -0.970 H6 7J3 53 7J0 H7 H7 H 0 1 N N N 72.875 -29.412 196.856 0.919 2.626 0.465 H7 7J3 54 7J0 H8 H8 H 0 1 N N N 71.550 -26.354 200.039 1.787 5.729 0.124 H8 7J3 55 7J0 H9 H9 H 0 1 N N N 72.146 -24.810 199.338 1.642 4.273 -0.892 H9 7J3 56 7J0 H10 H10 H 0 1 N N N 69.769 -24.596 199.833 3.682 4.868 -2.111 H10 7J3 57 7J0 H11 H11 H 0 1 N N N 69.398 -26.097 198.919 2.568 6.256 -2.139 H11 7J3 58 7J0 H12 H12 H 0 1 N N N 70.442 -23.462 197.784 4.864 6.999 -1.602 H12 7J3 59 7J0 H13 H13 H 0 1 N N N 68.808 -24.172 197.559 3.784 7.254 -0.210 H13 7J3 60 7J0 H14 H14 H 0 1 N N N 70.362 -24.572 195.622 5.638 4.859 -0.592 H14 7J3 61 7J0 H15 H15 H 0 1 N N N 69.728 -26.076 196.373 5.948 6.242 0.486 H15 7J3 62 7J0 H23 H23 H 0 1 N N N 72.078 -26.394 195.890 4.959 4.257 1.682 H23 7J3 63 7J0 H24 H24 H 0 1 N N N 72.508 -24.847 196.696 3.947 5.720 1.801 H24 7J3 64 7J0 H33 H33 H 0 1 N N N 75.384 -26.628 196.958 3.555 0.549 -0.872 H33 7J3 65 7J0 H28 H28 H 0 1 N N N 75.671 -31.061 193.544 -1.545 -0.563 -1.212 H6 7C9 66 7J0 H16 H16 H 0 1 N N N 75.025 -33.776 194.465 -1.100 -2.161 0.675 H13 7C9 67 7J0 H17 H17 H 0 1 N N N 75.912 -32.948 195.789 -2.819 -2.085 0.220 H14 7C9 68 7J0 H1 H1 H 0 1 N N N 77.999 -34.343 192.731 -2.851 -1.879 3.856 H15 7C9 69 7J0 H2 H2 H 0 1 N N N 76.925 -35.181 193.902 -3.446 -2.821 2.468 H16 7C9 70 7J0 H3 H3 H 0 1 N N N 76.220 -34.330 192.486 -1.727 -2.896 2.923 H17 7C9 71 7J0 H27 H27 H 0 1 N N N 74.666 -31.287 196.378 -0.623 1.129 0.982 H2 7C9 72 7J0 H21 H21 H 0 1 N N N 69.560 -28.292 189.120 -9.619 -1.333 -2.414 H1 7CD 73 7J0 H22 H22 H 0 1 N N N 70.641 -30.055 187.838 -8.363 0.258 -3.766 H2 7CD 74 7J0 H5 H5 H 0 1 N N N 71.314 -30.867 193.694 -5.902 -0.267 1.554 H3 7CD 75 7J0 H20 H20 H 0 1 N N N 70.226 -29.102 194.966 -7.161 -1.853 2.907 H4 7CD 76 7J0 H29 H29 H 0 1 N N N 74.291 -31.808 191.697 -4.217 -0.661 -0.878 H7 7CD 77 7J0 H30 H30 H 0 1 N N N 71.512 -32.671 192.452 -5.431 1.420 0.595 H8 7CD 78 7J0 H31 H31 H 0 1 N N N 72.332 -33.078 190.907 -5.065 2.028 -1.037 H9 7CD 79 7J0 H32 H32 H 0 1 N N N 71.855 -31.900 189.016 -6.380 1.391 -2.860 H10 7CD 80 7J0 H18 H18 H 0 1 N N N 69.022 -27.263 193.755 -9.150 -2.979 2.005 H11 7CD 81 7J0 H19 H19 H 0 1 N N N 68.971 -27.258 191.319 -9.914 -2.536 -0.265 H12 7CD 82 # 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 7J0 C10 C09 DOUB Y N 1 7J0 C10 C11 SING Y N 2 7J0 C09 C08 SING Y N 3 7J0 C11 C12 DOUB Y N 4 7J0 C08 C07 SING N N 5 7J0 C08 C13 DOUB Y N 6 7J0 C12 C13 SING Y N 7 7J0 C12 C17 SING Y N 8 7J0 C07 N06 SING N N 9 7J0 C13 C14 SING Y N 10 7J0 C17 C16 DOUB Y N 11 7J0 N06 C05 SING N N 12 7J0 C14 C15 DOUB Y N 13 7J0 C16 C15 SING Y N 14 7J0 C21 O20 SING N N 15 7J0 C05 C04 SING N N 16 7J0 C05 O18 DOUB N N 17 7J0 O20 C19 SING N N 18 7J0 C04 C19 SING N N 19 7J0 C04 N03 SING N N 20 7J0 O01 C02 DOUB N N 21 7J0 C02 N03 SING N N 22 7J0 C02 C22 SING N N 23 7J0 C41 C40 DOUB Y N 24 7J0 C41 C36 SING Y N 25 7J0 C40 C39 SING Y N 26 7J0 C35 C36 SING N N 27 7J0 C35 C34 SING N N 28 7J0 C29 C30 SING N N 29 7J0 C29 C28 SING N N 30 7J0 C30 N25 SING N N 31 7J0 C22 C23 SING N N 32 7J0 C22 N32 SING N N 33 7J0 C36 C37 DOUB Y N 34 7J0 C23 C24 SING N N 35 7J0 N32 C33 SING N N 36 7J0 C33 O42 DOUB N N 37 7J0 C33 C34 SING N N 38 7J0 C28 C27 SING N N 39 7J0 C39 C38 DOUB Y N 40 7J0 N25 C24 SING N N 41 7J0 N25 C26 SING N N 42 7J0 C24 O31 DOUB N N 43 7J0 C37 C38 SING Y N 44 7J0 C27 C26 SING N N 45 7J0 C21 H1 SING N N 46 7J0 C21 H2 SING N N 47 7J0 C21 H3 SING N N 48 7J0 C22 H4 SING N N 49 7J0 C14 H5 SING N N 50 7J0 C23 H6 SING N N 51 7J0 C23 H7 SING N N 52 7J0 C26 H8 SING N N 53 7J0 C26 H9 SING N N 54 7J0 C27 H10 SING N N 55 7J0 C27 H11 SING N N 56 7J0 C28 H12 SING N N 57 7J0 C28 H13 SING N N 58 7J0 C29 H14 SING N N 59 7J0 C29 H15 SING N N 60 7J0 C19 H16 SING N N 61 7J0 C19 H17 SING N N 62 7J0 C16 H18 SING N N 63 7J0 C17 H19 SING N N 64 7J0 C15 H20 SING N N 65 7J0 C11 H21 SING N N 66 7J0 C10 H22 SING N N 67 7J0 C30 H23 SING N N 68 7J0 C30 H24 SING N N 69 7J0 C34 H25 SING N N 70 7J0 C34 H26 SING N N 71 7J0 N03 H27 SING N N 72 7J0 C04 H28 SING N N 73 7J0 N06 H29 SING N N 74 7J0 C07 H30 SING N N 75 7J0 C07 H31 SING N N 76 7J0 C09 H32 SING N N 77 7J0 N32 H33 SING N N 78 7J0 C35 H34 SING N N 79 7J0 C35 H35 SING N N 80 7J0 C37 H36 SING N N 81 7J0 C38 H37 SING N N 82 7J0 C39 H38 SING N N 83 7J0 C40 H39 SING N N 84 7J0 C41 H40 SING N N 85 # 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 7J0 SMILES ACDLabs 12.01 "C(=O)(CCc1ccccc1)NC(CC(=O)N2CCCCC2)C(=O)NC(COC)C(=O)NCc3c4c(ccc3)cccc4" 7J0 InChI InChI 1.03 "InChI=1S/C33H40N4O5/c1-42-23-29(32(40)34-22-26-15-10-14-25-13-6-7-16-27(25)26)36-33(41)28(21-31(39)37-19-8-3-9-20-37)35-30(38)18-17-24-11-4-2-5-12-24/h2,4-7,10-16,28-29H,3,8-9,17-23H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t28-,29-/m0/s1" 7J0 InChIKey InChI 1.03 WFBJQCJVXAHYAP-VMPREFPWSA-N 7J0 SMILES_CANONICAL CACTVS 3.385 "COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34" 7J0 SMILES CACTVS 3.385 "COC[CH](NC(=O)[CH](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34" 7J0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4" 7J0 SMILES "OpenEye OEToolkits" 2.0.6 "COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4" # 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 7J0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(piperidin-1-yl)butanamide (non-preferred name)" 7J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7J0 "Create component" 2016-10-31 RCSB 7J0 "Modify subcomponent list" 2016-11-01 RCSB 7J0 "Modify name" 2016-11-01 RCSB 7J0 "Initial release" 2017-01-11 RCSB #