data_CVZ # _chem_comp.id CVZ _chem_comp.name "3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H44 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-09 _chem_comp.pdbx_modified_date 2018-12-07 _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 620.739 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVZ _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 6F25 _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 CVZ C01 C1 C 0 1 N N N 196.765 98.936 10.132 8.087 -1.164 -2.098 C01 CVZ 1 CVZ C02 C2 C 0 1 N N N 197.776 97.844 9.817 7.200 0.036 -1.759 C02 CVZ 2 CVZ C04 C3 C 0 1 N N N 198.126 97.852 7.316 6.442 -1.020 0.284 C04 CVZ 3 CVZ C05 C4 C 0 1 N N N 197.216 98.783 6.464 4.989 -1.095 -0.188 C05 CVZ 4 CVZ C06 C5 C 0 1 N N N 197.308 98.565 4.935 4.318 -2.328 0.420 C06 CVZ 5 CVZ C07 C6 C 0 1 N N N 198.617 99.077 4.281 2.865 -2.402 -0.053 C07 CVZ 6 CVZ C08 C7 C 0 1 N N N 199.301 98.222 3.158 2.193 -3.635 0.555 C08 CVZ 7 CVZ C10 C8 C 0 1 N N N 199.569 99.453 0.985 0.496 -4.387 -1.045 C10 CVZ 8 CVZ C11 C9 C 0 1 N N N 198.119 99.118 0.703 1.586 -5.059 -1.839 C11 CVZ 9 CVZ C12 C10 C 0 1 N N N 200.338 100.164 0.119 -0.787 -4.457 -1.459 C12 CVZ 10 CVZ C13 C11 C 0 1 N N N 201.752 100.517 0.340 -1.794 -3.823 -0.693 C13 CVZ 11 CVZ C16 C12 C 0 1 N N N 203.868 100.422 1.849 -2.436 -2.534 1.195 C16 CVZ 12 CVZ C17 C13 C 0 1 N N N 204.198 101.930 2.194 -3.672 -2.458 0.743 C17 CVZ 13 CVZ C18 C14 C 0 1 N N N 205.699 102.383 2.285 -4.777 -1.979 1.648 C18 CVZ 14 CVZ C19 C15 C 0 1 N N N 206.584 102.125 0.998 -5.501 -0.802 0.991 C19 CVZ 15 CVZ C20 C16 C 0 1 N N N 206.957 103.375 0.132 -6.623 -0.315 1.910 C20 CVZ 16 CVZ C22 C17 C 0 1 N N N 208.619 105.265 -0.161 -8.036 1.606 2.331 C22 CVZ 17 CVZ C23 C18 C 0 1 N N N 207.345 106.085 0.134 -7.086 2.321 3.293 C23 CVZ 18 CVZ C24 C19 C 0 1 N N N 209.261 103.009 -0.908 -8.089 0.514 0.170 C24 CVZ 19 CVZ C25 C20 C 0 1 Y N N 210.647 102.474 -0.462 -8.520 1.765 -0.550 C25 CVZ 20 CVZ C26 C21 C 0 1 Y N N 210.844 101.411 0.449 -7.650 2.396 -1.420 C26 CVZ 21 CVZ C27 C22 C 0 1 Y N N 212.111 100.945 0.834 -8.045 3.544 -2.080 C27 CVZ 22 CVZ C28 C23 C 0 1 Y N N 213.255 101.530 0.311 -9.309 4.062 -1.871 C28 CVZ 23 CVZ C29 C24 C 0 1 Y N N 213.110 102.578 -0.593 -10.179 3.431 -1.000 C29 CVZ 24 CVZ C30 C25 C 0 1 Y N N 211.838 103.028 -0.962 -9.786 2.280 -0.344 C30 CVZ 25 CVZ C34 C26 C 0 1 N N N 201.550 99.332 2.459 -0.164 -3.104 0.819 C34 CVZ 26 CVZ C36 C27 C 0 1 N N N 197.695 95.707 8.523 8.401 0.403 0.312 C36 CVZ 27 CVZ C37 C28 C 0 1 Y N N 196.459 94.811 8.484 8.872 1.792 -0.036 C37 CVZ 28 CVZ C38 C29 C 0 1 Y N N 195.756 94.358 7.333 8.314 2.888 0.594 C38 CVZ 29 CVZ C39 C30 C 0 1 Y N N 194.622 93.532 7.434 8.745 4.162 0.276 C39 CVZ 30 CVZ C40 C31 C 0 1 Y N N 194.157 93.126 8.677 9.735 4.340 -0.673 C40 CVZ 31 CVZ C41 C32 C 0 1 Y N N 194.825 93.550 9.818 10.294 3.243 -1.302 C41 CVZ 32 CVZ C42 C33 C 0 1 Y N N 195.939 94.366 9.706 9.865 1.969 -0.980 C42 CVZ 33 CVZ N03 N1 N 0 1 N N N 197.480 97.194 8.493 7.087 0.164 -0.300 N03 CVZ 34 CVZ N09 N2 N 0 1 N N N 200.148 98.998 2.181 0.802 -3.707 0.103 N09 CVZ 35 CVZ N15 N3 N 0 1 N N N 202.373 100.085 1.551 -1.452 -3.162 0.432 N15 CVZ 36 CVZ N21 N4 N 0 1 N N N 208.451 103.775 0.116 -7.255 0.875 1.324 N21 CVZ 37 CVZ N31 N5 N 1 1 N N N 209.687 100.717 1.069 -6.296 1.842 -1.644 N31 CVZ 38 CVZ N43 N6 N 1 1 N N N 196.138 94.718 5.918 7.253 2.698 1.610 N43 CVZ 39 CVZ O14 O1 O 0 1 N N N 202.409 101.162 -0.467 -2.958 -3.872 -1.046 O14 CVZ 40 CVZ O32 O2 O -1 1 N N N 209.429 100.885 2.248 -5.530 2.397 -2.411 O32 CVZ 41 CVZ O33 O3 O 0 1 N N N 209.003 99.976 0.388 -5.948 0.830 -1.062 O33 CVZ 42 CVZ O35 O4 O 0 1 N N N 202.028 98.934 3.513 0.129 -2.505 1.836 O35 CVZ 43 CVZ O44 O5 O 0 1 N N N 195.297 94.573 5.056 6.761 3.664 2.165 O44 CVZ 44 CVZ O45 O6 O -1 1 N N N 197.247 95.130 5.649 6.873 1.576 1.890 O45 CVZ 45 CVZ H1 H1 H 0 1 N N N 197.007 99.391 11.104 9.064 -1.038 -1.631 H1 CVZ 46 CVZ H2 H2 H 0 1 N N N 196.801 99.706 9.347 7.622 -2.077 -1.726 H2 CVZ 47 CVZ H3 H3 H 0 1 N N N 195.756 98.500 10.173 8.208 -1.232 -3.179 H3 CVZ 48 CVZ H4 H4 H 0 1 N N N 197.738 97.081 10.608 7.643 0.943 -2.170 H4 CVZ 49 CVZ H5 H5 H 0 1 N N N 198.783 98.286 9.783 6.209 -0.112 -2.188 H5 CVZ 50 CVZ H6 H6 H 0 1 N N N 198.507 97.059 6.656 6.468 -0.948 1.372 H6 CVZ 51 CVZ H7 H7 H 0 1 N N N 198.967 98.455 7.688 6.974 -1.917 -0.033 H7 CVZ 52 CVZ H8 H8 H 0 1 N N N 197.498 99.825 6.678 4.457 -0.198 0.129 H8 CVZ 53 CVZ H9 H9 H 0 1 N N N 196.173 98.615 6.771 4.964 -1.166 -1.276 H9 CVZ 54 CVZ H10 H10 H 0 1 N N N 196.463 99.088 4.464 4.850 -3.225 0.102 H10 CVZ 55 CVZ H11 H11 H 0 1 N N N 197.227 97.486 4.738 4.343 -2.256 1.507 H11 CVZ 56 CVZ H12 H12 H 0 1 N N N 199.354 99.194 5.089 2.333 -1.505 0.264 H12 CVZ 57 CVZ H13 H13 H 0 1 N N N 198.393 100.061 3.843 2.839 -2.474 -1.140 H13 CVZ 58 CVZ H14 H14 H 0 1 N N N 198.509 97.712 2.590 2.725 -4.532 0.238 H14 CVZ 59 CVZ H15 H15 H 0 1 N N N 199.944 97.474 3.645 2.218 -3.564 1.643 H15 CVZ 60 CVZ H16 H16 H 0 1 N N N 197.706 98.540 1.542 1.715 -6.082 -1.485 H16 CVZ 61 CVZ H17 H17 H 0 1 N N N 197.545 100.048 0.581 1.311 -5.072 -2.894 H17 CVZ 62 CVZ H18 H18 H 0 1 N N N 198.053 98.523 -0.220 2.519 -4.510 -1.713 H18 CVZ 63 CVZ H19 H19 H 0 1 N N N 199.878 100.495 -0.800 -1.042 -4.990 -2.363 H19 CVZ 64 CVZ H20 H20 H 0 1 N N N 204.637 99.664 1.821 -2.185 -2.110 2.156 H20 CVZ 65 CVZ H21 H21 H 0 1 N N N 203.401 102.639 2.365 -3.893 -2.740 -0.276 H21 CVZ 66 CVZ H22 H22 H 0 1 N N N 206.162 101.844 3.125 -5.485 -2.790 1.820 H22 CVZ 67 CVZ H23 H23 H 0 1 N N N 205.712 103.464 2.491 -4.354 -1.659 2.601 H23 CVZ 68 CVZ H24 H24 H 0 1 N N N 206.034 101.425 0.352 -4.794 0.010 0.820 H24 CVZ 69 CVZ H25 H25 H 0 1 N N N 207.523 101.658 1.329 -5.924 -1.122 0.039 H25 CVZ 70 CVZ H26 H26 H 0 1 N N N 206.384 104.232 0.516 -7.368 -1.103 2.023 H26 CVZ 71 CVZ H27 H27 H 0 1 N N N 206.654 103.167 -0.905 -6.209 -0.063 2.886 H27 CVZ 72 CVZ H28 H28 H 0 1 N N N 209.435 105.648 0.469 -8.658 0.905 2.888 H28 CVZ 73 CVZ H29 H29 H 0 1 N N N 208.882 105.396 -1.221 -8.671 2.340 1.835 H29 CVZ 74 CVZ H30 H30 H 0 1 N N N 207.532 107.146 -0.086 -6.411 1.593 3.745 H30 CVZ 75 CVZ H31 H31 H 0 1 N N N 206.520 105.720 -0.496 -6.505 3.064 2.746 H31 CVZ 76 CVZ H32 H32 H 0 1 N N N 207.074 105.972 1.194 -7.663 2.815 4.075 H32 CVZ 77 CVZ H33 H33 H 0 1 N N N 209.425 103.677 -1.766 -8.970 -0.029 0.515 H33 CVZ 78 CVZ H34 H34 H 0 1 N N N 208.660 102.145 -1.226 -7.516 -0.118 -0.509 H34 CVZ 79 CVZ H35 H35 H 0 1 N N N 212.195 100.130 1.538 -7.366 4.037 -2.760 H35 CVZ 80 CVZ H36 H36 H 0 1 N N N 214.235 101.180 0.599 -9.618 4.959 -2.386 H36 CVZ 81 CVZ H37 H37 H 0 1 N N N 213.987 103.048 -1.013 -11.167 3.836 -0.836 H37 CVZ 82 CVZ H38 H38 H 0 1 N N N 211.767 103.843 -1.667 -10.466 1.787 0.336 H38 CVZ 83 CVZ H39 H39 H 0 1 N N N 198.242 95.473 9.448 9.116 -0.328 -0.067 H39 CVZ 84 CVZ H40 H40 H 0 1 N N N 198.317 95.447 7.654 8.322 0.306 1.394 H40 CVZ 85 CVZ H41 H41 H 0 1 N N N 194.110 93.212 6.539 8.308 5.019 0.768 H41 CVZ 86 CVZ H42 H42 H 0 1 N N N 193.288 92.489 8.756 10.072 5.335 -0.922 H42 CVZ 87 CVZ H43 H43 H 0 1 N N N 194.476 93.244 10.793 11.067 3.382 -2.043 H43 CVZ 88 CVZ H44 H44 H 0 1 N N N 196.435 94.677 10.613 10.305 1.112 -1.469 H44 CVZ 89 # 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 CVZ C30 C29 DOUB Y N 1 CVZ C30 C25 SING Y N 2 CVZ C24 C25 SING N N 3 CVZ C24 N21 SING N N 4 CVZ C29 C28 SING Y N 5 CVZ O14 C13 DOUB N N 6 CVZ C25 C26 DOUB Y N 7 CVZ C22 N21 SING N N 8 CVZ C22 C23 SING N N 9 CVZ N21 C20 SING N N 10 CVZ C12 C13 SING N N 11 CVZ C12 C10 DOUB N N 12 CVZ C20 C19 SING N N 13 CVZ C28 C27 DOUB Y N 14 CVZ C13 N15 SING N N 15 CVZ O33 N31 DOUB N N 16 CVZ C26 C27 SING Y N 17 CVZ C26 N31 SING N N 18 CVZ C11 C10 SING N N 19 CVZ C10 N09 SING N N 20 CVZ C19 C18 SING N N 21 CVZ N31 O32 SING N N 22 CVZ N15 C16 SING N N 23 CVZ N15 C34 SING N N 24 CVZ C16 C17 DOUB N E 25 CVZ N09 C34 SING N N 26 CVZ N09 C08 SING N N 27 CVZ C17 C18 SING N N 28 CVZ C34 O35 DOUB N N 29 CVZ C08 C07 SING N N 30 CVZ C07 C06 SING N N 31 CVZ C06 C05 SING N N 32 CVZ O44 N43 DOUB N N 33 CVZ O45 N43 SING N N 34 CVZ N43 C38 SING N N 35 CVZ C05 C04 SING N N 36 CVZ C04 N03 SING N N 37 CVZ C38 C39 DOUB Y N 38 CVZ C38 C37 SING Y N 39 CVZ C39 C40 SING Y N 40 CVZ C37 C36 SING N N 41 CVZ C37 C42 DOUB Y N 42 CVZ N03 C36 SING N N 43 CVZ N03 C02 SING N N 44 CVZ C40 C41 DOUB Y N 45 CVZ C42 C41 SING Y N 46 CVZ C02 C01 SING N N 47 CVZ C01 H1 SING N N 48 CVZ C01 H2 SING N N 49 CVZ C01 H3 SING N N 50 CVZ C02 H4 SING N N 51 CVZ C02 H5 SING N N 52 CVZ C04 H6 SING N N 53 CVZ C04 H7 SING N N 54 CVZ C05 H8 SING N N 55 CVZ C05 H9 SING N N 56 CVZ C06 H10 SING N N 57 CVZ C06 H11 SING N N 58 CVZ C07 H12 SING N N 59 CVZ C07 H13 SING N N 60 CVZ C08 H14 SING N N 61 CVZ C08 H15 SING N N 62 CVZ C11 H16 SING N N 63 CVZ C11 H17 SING N N 64 CVZ C11 H18 SING N N 65 CVZ C12 H19 SING N N 66 CVZ C16 H20 SING N N 67 CVZ C17 H21 SING N N 68 CVZ C18 H22 SING N N 69 CVZ C18 H23 SING N N 70 CVZ C19 H24 SING N N 71 CVZ C19 H25 SING N N 72 CVZ C20 H26 SING N N 73 CVZ C20 H27 SING N N 74 CVZ C22 H28 SING N N 75 CVZ C22 H29 SING N N 76 CVZ C23 H30 SING N N 77 CVZ C23 H31 SING N N 78 CVZ C23 H32 SING N N 79 CVZ C24 H33 SING N N 80 CVZ C24 H34 SING N N 81 CVZ C27 H35 SING N N 82 CVZ C28 H36 SING N N 83 CVZ C29 H37 SING N N 84 CVZ C30 H38 SING N N 85 CVZ C36 H39 SING N N 86 CVZ C36 H40 SING N N 87 CVZ C39 H41 SING N N 88 CVZ C40 H42 SING N N 89 CVZ C41 H43 SING N N 90 CVZ C42 H44 SING N N 91 # 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 CVZ InChI InChI 1.03 "InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+" CVZ InChIKey InChI 1.03 WVBROKGEXVFXBW-HZHRSRAPSA-N CVZ SMILES_CANONICAL CACTVS 3.385 "CCN(CCCCCN1C(=CC(=O)N(\C=C\CCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O" CVZ SMILES CACTVS 3.385 "CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O" CVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]" CVZ SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]" # 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 CVZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVZ "Create component" 2017-12-09 EBI CVZ "Initial release" 2018-12-12 RCSB #