data_7C7 # _chem_comp.id 7C7 _chem_comp.name "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 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 2016-10-03 _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 560.684 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7C7 _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 5THO _chem_comp.pdbx_subcomponent_list "HCI 7CC 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 7C7 C32 C24 C 0 1 N N N 85.384 -33.684 222.867 3.807 -0.643 0.340 C1 HCI 1 7C7 O41 O5 O 0 1 N N N 85.242 -32.501 222.572 3.356 -1.070 1.382 O1 HCI 2 7C7 C33 C25 C 0 1 N N N 86.235 -34.634 222.008 4.997 -1.314 -0.297 C2 HCI 3 7C7 C34 C26 C 0 1 N N N 87.702 -34.210 221.807 5.442 -2.494 0.570 C3 HCI 4 7C7 C35 C27 C 0 1 Y N N 88.444 -35.031 220.795 6.631 -3.164 -0.067 "C1'" HCI 5 7C7 C36 C28 C 0 1 Y N N 88.560 -36.405 220.976 7.911 -2.748 0.249 "C2'" HCI 6 7C7 C37 C29 C 0 1 Y N N 89.238 -37.209 220.074 9.002 -3.363 -0.336 "C3'" HCI 7 7C7 C38 C30 C 0 1 Y N N 89.829 -36.660 218.945 8.814 -4.394 -1.237 "C4'" HCI 8 7C7 C39 C31 C 0 1 Y N N 89.733 -35.291 218.742 7.534 -4.811 -1.553 "C5'" HCI 9 7C7 C40 C32 C 0 1 Y N N 89.050 -34.491 219.654 6.443 -4.200 -0.964 "C6'" HCI 10 7C7 O01 O2 O 0 1 N N N 85.865 -32.738 226.214 0.982 -0.745 -0.883 O01 7CC 11 7C7 C02 C7 C 0 1 N N N 84.881 -32.294 225.642 0.825 0.215 -0.158 C02 7CC 12 7C7 C22 C17 C 0 1 N N S 83.937 -33.295 224.874 2.018 1.010 0.307 C22 7CC 13 7C7 C23 C18 C 0 1 N N N 83.061 -34.002 225.977 1.881 2.458 -0.167 C23 7CC 14 7C7 C24 C19 C 0 1 N N N 81.834 -34.802 225.593 3.000 3.285 0.412 C24 7CC 15 7C7 N25 N3 N 0 1 N N N 81.501 -36.025 226.187 3.145 4.574 0.046 N25 7CC 16 7C7 C26 C20 C 0 1 N N N 80.310 -36.813 225.824 4.234 5.377 0.609 C26 7CC 17 7C7 C27 C21 C 0 1 N N N 80.628 -38.141 225.107 5.473 5.251 -0.280 C27 7CC 18 7C7 C28 C22 C 0 1 N N N 82.357 -36.608 227.253 2.216 5.171 -0.916 C28 7CC 19 7C7 C29 C23 C 0 1 N N N 81.911 -36.170 228.652 1.031 5.785 -0.166 C29 7CC 20 7C7 O30 O4 O 0 1 N N N 81.083 -34.372 224.717 3.770 2.790 1.208 O30 7CC 21 7C7 N31 N4 N 0 1 N N N 84.746 -34.133 224.026 3.241 0.428 -0.251 N31 7CC 22 7C7 O20 O1 O 0 1 N N N 86.456 -27.751 226.232 -2.125 -0.936 2.017 O20 7C9 23 7C7 N03 N1 N 0 1 N N N 84.639 -30.931 225.694 -0.415 0.569 0.232 N03 7C9 24 7C7 C04 C8 C 0 1 N N S 85.441 -29.937 226.406 -1.574 -0.204 -0.219 C04 7C9 25 7C7 C05 C9 C 0 1 N N N 84.759 -29.669 227.794 -2.802 0.670 -0.196 C05 7C9 26 7C7 O18 O3 O 0 1 N N N 83.550 -29.493 227.816 -2.717 1.825 0.164 O18 7C9 27 7C7 C19 C15 C 0 1 N N N 85.546 -28.622 225.579 -1.783 -1.401 0.710 C19 7C9 28 7C7 C21 C16 C 0 1 N N N 86.267 -26.387 225.913 -2.342 -1.980 2.968 C21 7C9 29 7C7 C11 C1 C 0 1 Y N N 85.612 -32.257 233.563 -8.588 -1.237 -1.913 C11 7CD 30 7C7 C10 C2 C 0 1 Y N N 86.279 -31.068 233.476 -7.935 -0.375 -2.739 C10 7CD 31 7C7 C12 C3 C 0 1 Y N N 84.645 -32.594 232.584 -8.152 -1.395 -0.586 C12 7CD 32 7C7 C14 C4 C 0 1 Y N N 83.408 -32.098 230.591 -6.595 -0.812 1.196 C14 7CD 33 7C7 C13 C5 C 0 1 Y N N 84.386 -31.689 231.527 -7.032 -0.655 -0.131 C13 7CD 34 7C7 C15 C6 C 0 1 Y N N 82.744 -33.289 230.690 -7.252 -1.670 2.023 C15 7CD 35 7C7 N06 N2 N 0 1 N N N 85.465 -29.651 229.007 -3.994 0.168 -0.573 N06 7CD 36 7C7 C07 C10 C 0 1 N N N 84.846 -29.408 230.332 -5.187 1.018 -0.550 C07 7CD 37 7C7 C08 C11 C 0 1 Y N N 85.094 -30.431 231.445 -6.380 0.222 -1.015 C08 7CD 38 7C7 C09 C12 C 0 1 Y N N 86.012 -30.156 232.423 -6.834 0.352 -2.291 C09 7CD 39 7C7 C16 C13 C 0 1 Y N N 83.023 -34.180 231.745 -8.354 -2.397 1.576 C16 7CD 40 7C7 C17 C14 C 0 1 Y N N 83.959 -33.829 232.672 -8.804 -2.271 0.298 C17 7CD 41 7C7 H32 H32 H 0 1 N N N 85.764 -34.708 221.016 4.723 -1.674 -1.288 H21 HCI 42 7C7 H33 H33 H 0 1 N N N 86.231 -35.623 222.490 5.814 -0.598 -0.384 H22 HCI 43 7C7 H34 H34 H 0 1 N N N 88.222 -34.299 222.772 5.715 -2.133 1.561 H31 HCI 44 7C7 H35 H35 H 0 1 N N N 87.716 -33.161 221.478 4.624 -3.210 0.656 H32 HCI 45 7C7 H36 H36 H 0 1 N N N 88.108 -36.859 221.846 8.058 -1.942 0.953 "H2'" HCI 46 7C7 H37 H37 H 0 1 N N N 89.307 -38.272 220.251 10.002 -3.038 -0.089 "H3'" HCI 47 7C7 H38 H38 H 0 1 N N N 90.353 -37.286 218.238 9.666 -4.874 -1.694 "H4'" HCI 48 7C7 H39 H39 H 0 1 N N N 90.190 -34.844 217.872 7.387 -5.616 -2.257 "H5'" HCI 49 7C7 H40 H40 H 0 1 N N N 88.986 -33.428 219.477 5.443 -4.525 -1.211 "H6'" HCI 50 7C7 H18 H18 H 0 1 N N N 83.259 -32.696 224.248 2.068 0.988 1.395 H18 7CC 51 7C7 H19 H19 H 0 1 N N N 83.729 -34.690 226.516 1.931 2.491 -1.256 H19 7CC 52 7C7 H20 H20 H 0 1 N N N 82.719 -33.212 226.662 0.923 2.860 0.164 H20 7CC 53 7C7 H21 H21 H 0 1 N N N 79.682 -36.203 225.158 3.926 6.421 0.658 H21 7CC 54 7C7 H22 H22 H 0 1 N N N 79.754 -37.042 226.745 4.468 5.019 1.612 H22 7CC 55 7C7 H23 H23 H 0 1 N N N 79.690 -38.665 224.872 6.282 5.848 0.139 H23 7CC 56 7C7 H24 H24 H 0 1 N N N 81.175 -37.933 224.175 5.780 4.206 -0.329 H24 7CC 57 7C7 H25 H25 H 0 1 N N N 81.247 -38.772 225.762 5.239 5.608 -1.283 H25 7CC 58 7C7 H26 H26 H 0 1 N N N 82.304 -37.705 227.191 2.728 5.948 -1.483 H26 7CC 59 7C7 H27 H27 H 0 1 N N N 83.395 -36.281 227.093 1.854 4.402 -1.598 H27 7CC 60 7C7 H28 H28 H 0 1 N N N 82.570 -36.624 229.406 0.518 5.008 0.401 H28 7CC 61 7C7 H29 H29 H 0 1 N N N 81.967 -35.074 228.728 1.393 6.554 0.517 H29 7CC 62 7C7 H30 H30 H 0 1 N N N 80.875 -36.498 228.826 0.340 6.230 -0.881 H30 7CC 63 7C7 H31 H31 H 0 1 N N N 84.857 -35.093 224.282 3.643 0.812 -1.045 H31 7CC 64 7C7 H5 H5 H 0 1 N N N 83.839 -30.595 225.197 -0.540 1.336 0.813 H5 7C9 65 7C7 H6 H6 H 0 1 N N N 86.455 -30.326 226.582 -1.401 -0.559 -1.235 H6 7C9 66 7C7 H13 H13 H 0 1 N N N 84.557 -28.145 225.514 -0.864 -1.985 0.762 H13 7C9 67 7C7 H14 H14 H 0 1 N N N 85.911 -28.849 224.566 -2.589 -2.025 0.324 H14 7C9 68 7C7 H15 H15 H 0 1 N N N 87.005 -25.778 226.454 -3.160 -2.616 2.629 H15 7C9 69 7C7 H16 H16 H 0 1 N N N 86.396 -26.243 224.830 -1.435 -2.576 3.067 H16 7C9 70 7C7 H17 H17 H 0 1 N N N 85.252 -26.079 226.206 -2.597 -1.544 3.934 H17 7C9 71 7C7 H1 H1 H 0 1 N N N 85.821 -32.938 234.375 -9.440 -1.794 -2.273 H1 7CD 72 7C7 H2 H2 H 0 1 N N N 87.021 -30.819 234.220 -8.274 -0.253 -3.757 H2 7CD 73 7C7 H3 H3 H 0 1 N N N 83.176 -31.443 229.764 -5.743 -0.255 1.556 H3 7CD 74 7C7 H4 H4 H 0 1 N N N 81.999 -33.549 229.953 -6.915 -1.789 3.042 H4 7CD 75 7C7 H7 H7 H 0 1 N N N 86.451 -29.813 228.975 -4.062 -0.756 -0.860 H7 7CD 76 7C7 H8 H8 H 0 1 N N N 85.217 -28.437 230.692 -5.361 1.372 0.466 H8 7CD 77 7C7 H9 H9 H 0 1 N N N 83.758 -29.350 230.178 -5.039 1.870 -1.212 H9 7CD 78 7C7 H10 H10 H 0 1 N N N 86.548 -29.219 232.392 -6.333 1.029 -2.968 H10 7CD 79 7C7 H11 H11 H 0 1 N N N 82.504 -35.125 231.818 -8.857 -3.071 2.253 H11 7CD 80 7C7 H12 H12 H 0 1 N N N 84.180 -34.504 233.486 -9.659 -2.841 -0.035 H12 7CD 81 # 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 7C7 C39 C38 DOUB Y N 1 7C7 C39 C40 SING Y N 2 7C7 C38 C37 SING Y N 3 7C7 C40 C35 DOUB Y N 4 7C7 C37 C36 DOUB Y N 5 7C7 C35 C36 SING Y N 6 7C7 C35 C34 SING N N 7 7C7 C34 C33 SING N N 8 7C7 C33 C32 SING N N 9 7C7 O41 C32 DOUB N N 10 7C7 C32 N31 SING N N 11 7C7 N31 C22 SING N N 12 7C7 O30 C24 DOUB N N 13 7C7 C22 C02 SING N N 14 7C7 C22 C23 SING N N 15 7C7 C27 C26 SING N N 16 7C7 C19 O20 SING N N 17 7C7 C19 C04 SING N N 18 7C7 C24 C23 SING N N 19 7C7 C24 N25 SING N N 20 7C7 C02 N03 SING N N 21 7C7 C02 O01 DOUB N N 22 7C7 N03 C04 SING N N 23 7C7 C26 N25 SING N N 24 7C7 C21 O20 SING N N 25 7C7 N25 C28 SING N N 26 7C7 C04 C05 SING N N 27 7C7 C28 C29 SING N N 28 7C7 C05 O18 DOUB N N 29 7C7 C05 N06 SING N N 30 7C7 N06 C07 SING N N 31 7C7 C07 C08 SING N N 32 7C7 C14 C15 DOUB Y N 33 7C7 C14 C13 SING Y N 34 7C7 C15 C16 SING Y N 35 7C7 C08 C13 DOUB Y N 36 7C7 C08 C09 SING Y N 37 7C7 C13 C12 SING Y N 38 7C7 C16 C17 DOUB Y N 39 7C7 C09 C10 DOUB Y N 40 7C7 C12 C17 SING Y N 41 7C7 C12 C11 DOUB Y N 42 7C7 C10 C11 SING Y N 43 7C7 C11 H1 SING N N 44 7C7 C10 H2 SING N N 45 7C7 C14 H3 SING N N 46 7C7 C15 H4 SING N N 47 7C7 N03 H5 SING N N 48 7C7 C04 H6 SING N N 49 7C7 N06 H7 SING N N 50 7C7 C07 H8 SING N N 51 7C7 C07 H9 SING N N 52 7C7 C09 H10 SING N N 53 7C7 C16 H11 SING N N 54 7C7 C17 H12 SING N N 55 7C7 C19 H13 SING N N 56 7C7 C19 H14 SING N N 57 7C7 C21 H15 SING N N 58 7C7 C21 H16 SING N N 59 7C7 C21 H17 SING N N 60 7C7 C22 H18 SING N N 61 7C7 C23 H19 SING N N 62 7C7 C23 H20 SING N N 63 7C7 C26 H21 SING N N 64 7C7 C26 H22 SING N N 65 7C7 C27 H23 SING N N 66 7C7 C27 H24 SING N N 67 7C7 C27 H25 SING N N 68 7C7 C28 H26 SING N N 69 7C7 C28 H27 SING N N 70 7C7 C29 H28 SING N N 71 7C7 C29 H29 SING N N 72 7C7 C29 H30 SING N N 73 7C7 N31 H31 SING N N 74 7C7 C33 H32 SING N N 75 7C7 C33 H33 SING N N 76 7C7 C34 H34 SING N N 77 7C7 C34 H35 SING N N 78 7C7 C36 H36 SING N N 79 7C7 C37 H37 SING N N 80 7C7 C38 H38 SING N N 81 7C7 C39 H39 SING N N 82 7C7 C40 H40 SING N N 83 # 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 7C7 SMILES ACDLabs 12.01 "C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3" 7C7 InChI InChI 1.03 "InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1" 7C7 InChIKey InChI 1.03 VBXXQNRGFBZKES-NSOVKSMOSA-N 7C7 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23" 7C7 SMILES CACTVS 3.385 "CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](COC)C(=O)NCc2cccc3ccccc23" 7C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" 7C7 SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)CC(C(=O)NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3" # 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 7C7 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide" 7C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7C7 "Create component" 2016-10-03 RCSB 7C7 "Initial release" 2017-01-11 RCSB #