data_N2D # _chem_comp.id N2D _chem_comp.name "N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 Cl2 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 645.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2D _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 3MPF _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 N2D C1 C1 C 0 1 Y N N 13.635 -19.070 -39.625 9.519 -0.368 0.020 C1 N2D 1 N2D C2 C2 C 0 1 Y N N 12.825 -18.313 -40.472 8.196 -0.049 -0.222 C2 N2D 2 N2D CL2 CL2 CL 0 0 N N N 15.339 -19.359 -40.078 10.776 0.711 -0.497 CL2 N2D 3 N2D C3 C3 C 0 1 Y N N 11.497 -18.084 -40.128 7.192 -0.912 0.191 C3 N2D 4 N2D CL3 CL3 CL 0 0 N N N 16.415 -6.898 -42.517 -8.531 0.106 0.656 CL3 N2D 5 N2D C4 C4 C 0 1 Y N N 10.986 -18.658 -38.852 7.521 -2.098 0.849 C4 N2D 6 N2D C5 C5 C 0 1 Y N N 11.834 -19.406 -38.042 8.851 -2.410 1.088 C5 N2D 7 N2D C6 C6 C 0 1 Y N N 13.154 -19.611 -38.431 9.844 -1.543 0.677 C6 N2D 8 N2D N13 N13 N 0 1 N N N 9.704 -18.301 -38.749 6.321 -2.746 1.136 N13 N2D 9 N2D C14 C14 C 0 1 N N N 9.456 -17.583 -39.842 5.309 -1.988 0.674 C14 N2D 10 N2D N15 N15 N 0 1 N N N 10.471 -17.425 -40.689 5.802 -0.875 0.098 N15 N2D 11 N2D C22 C22 C 0 1 N N N 8.773 -18.640 -37.644 6.184 -4.032 1.823 C22 N2D 12 N2D O24 O24 O 0 1 N N N 8.300 -17.072 -40.082 4.128 -2.266 0.762 O24 N2D 13 N2D C26 C26 C 0 1 N N N 10.417 -16.659 -41.963 5.012 0.193 -0.519 C26 N2D 14 N2D C28 C28 C 0 1 N N N 11.463 -15.561 -42.001 4.187 -0.383 -1.673 C28 N2D 15 N2D C29 C29 C 0 1 N N N 11.165 -14.628 -43.164 3.319 0.725 -2.275 C29 N2D 16 N2D N30 N30 N 0 1 N N N 10.787 -15.371 -44.374 2.432 1.270 -1.240 N30 N2D 17 N2D C31 C31 C 0 1 N N N 10.398 -16.786 -44.459 3.202 1.871 -0.143 C31 N2D 18 N2D C32 C32 C 0 1 N N N 10.665 -17.542 -43.163 4.067 0.798 0.522 C32 N2D 19 N2D C39 C39 C 0 1 N N N 10.756 -14.617 -45.618 1.487 2.238 -1.813 C39 N2D 20 N2D C41 C41 C 0 1 N N N 12.163 -14.658 -46.202 0.427 2.595 -0.769 C41 N2D 21 N2D C43 C43 C 0 1 N N N 12.334 -13.598 -47.287 -0.557 3.604 -1.365 C43 N2D 22 N2D N45 N45 N 0 1 N N N 13.698 -13.074 -47.235 -1.572 3.946 -0.366 N45 N2D 23 N2D N47 N47 N 0 1 N N N 13.985 -12.017 -46.358 -2.648 3.249 -0.305 N47 N2D 24 N2D C48 C48 C 0 1 N N N 15.235 -11.517 -46.279 -3.598 3.499 0.565 C48 N2D 25 N2D C49 C49 C 0 1 N N N 16.258 -12.039 -47.076 -3.461 4.568 1.481 C49 N2D 26 N2D C50 C50 C 0 1 N N N 16.005 -13.088 -47.952 -2.324 5.320 1.430 C50 N2D 27 N2D C51 C51 C 0 1 N N N 14.726 -13.618 -48.039 -1.349 4.979 0.467 C51 N2D 28 N2D C58 C58 C 0 1 Y N N 15.525 -10.393 -45.351 -4.820 2.659 0.587 C58 N2D 29 N2D C60 C60 C 0 1 Y N N 14.589 -9.369 -45.178 -5.831 2.921 1.509 C60 N2D 30 N2D C61 C61 C 0 1 Y N N 14.850 -8.302 -44.319 -6.967 2.136 1.526 C61 N2D 31 N2D C62 C62 C 0 1 Y N N 16.053 -8.254 -43.622 -7.101 1.090 0.629 C62 N2D 32 N2D C63 C63 C 0 1 Y N N 17.046 -9.338 -43.808 -6.098 0.826 -0.288 C63 N2D 33 N2D C64 C64 C 0 1 Y N N 16.741 -10.377 -44.671 -4.963 1.608 -0.317 C64 N2D 34 N2D O71 O71 O 0 1 N N N 14.505 -14.561 -48.830 -0.313 5.621 0.388 O71 N2D 35 N2D C75 C75 C 0 1 N N N 18.369 -9.343 -43.082 -6.251 -0.315 -1.261 C75 N2D 36 N2D N77 N77 N 0 1 N N N 18.323 -10.342 -42.028 -6.037 -1.585 -0.562 N77 N2D 37 N2D C79 C79 C 0 1 N N N 19.239 -11.300 -41.887 -6.124 -2.749 -1.236 C79 N2D 38 N2D C81 C81 C 0 1 Y N N 19.134 -12.246 -40.724 -5.909 -4.030 -0.531 C81 N2D 39 N2D C83 C83 C 0 1 Y N N 20.268 -12.543 -39.968 -5.998 -5.237 -1.226 C83 N2D 40 N2D C84 C84 C 0 1 Y N N 20.182 -13.417 -38.887 -5.796 -6.429 -0.562 C84 N2D 41 N2D C85 C85 C 0 1 Y N N 18.960 -13.998 -38.558 -5.505 -6.430 0.791 C85 N2D 42 N2D C86 C86 C 0 1 Y N N 17.827 -13.703 -39.313 -5.414 -5.237 1.486 C86 N2D 43 N2D C87 C87 C 0 1 Y N N 17.912 -12.827 -40.392 -5.609 -4.038 0.832 C87 N2D 44 N2D O94 O94 O 0 1 N N N 20.172 -11.424 -42.666 -6.380 -2.745 -2.425 O94 N2D 45 N2D H2 H2 H 0 1 N N N 13.227 -17.907 -41.389 7.945 0.870 -0.731 H2 N2D 46 N2D H5 H5 H 0 1 N N N 11.470 -19.825 -37.116 9.109 -3.327 1.597 H5 N2D 47 N2D H6 H6 H 0 1 N N N 13.812 -20.194 -37.804 10.880 -1.786 0.863 H6 N2D 48 N2D H22 H22 H 0 1 N N N 7.785 -18.200 -37.848 6.103 -3.864 2.897 H22 N2D 49 N2D H22A H22A H 0 0 N N N 8.679 -19.733 -37.567 5.288 -4.541 1.467 H22A N2D 50 N2D H22B H22B H 0 0 N N N 9.165 -18.238 -36.698 7.059 -4.649 1.617 H22B N2D 51 N2D H26 H26 H 0 1 N N N 9.404 -16.231 -42.005 5.680 0.967 -0.899 H26 N2D 52 N2D H28 H28 H 0 1 N N N 11.437 -14.995 -41.058 4.857 -0.776 -2.438 H28 N2D 53 N2D H28A H28A H 0 0 N N N 12.460 -16.006 -42.132 3.549 -1.183 -1.300 H28A N2D 54 N2D H29 H29 H 0 1 N N N 10.333 -13.966 -42.882 3.958 1.519 -2.661 H29 N2D 55 N2D H29A H29A H 0 0 N N N 12.066 -14.035 -43.381 2.720 0.315 -3.088 H29A N2D 56 N2D H31 H31 H 0 1 N N N 9.321 -16.839 -44.678 3.842 2.659 -0.539 H31 N2D 57 N2D H31A H31A H 0 0 N N N 10.978 -17.259 -45.265 2.517 2.293 0.592 H31A N2D 58 N2D H32 H32 H 0 1 N N N 11.713 -17.875 -43.152 3.426 0.015 0.930 H32 N2D 59 N2D H32A H32A H 0 0 N N N 9.994 -18.413 -43.112 4.650 1.247 1.326 H32A N2D 60 N2D H39 H39 H 0 1 N N N 10.039 -15.068 -46.319 2.025 3.140 -2.107 H39 N2D 61 N2D H39A H39A H 0 0 N N N 10.453 -13.577 -45.426 1.004 1.802 -2.687 H39A N2D 62 N2D H41 H41 H 0 1 N N N 12.890 -14.468 -45.398 -0.111 1.694 -0.475 H41 N2D 63 N2D H41A H41A H 0 0 N N N 12.340 -15.651 -46.641 0.910 3.032 0.105 H41A N2D 64 N2D H43 H43 H 0 1 N N N 12.149 -14.047 -48.274 -0.019 4.505 -1.660 H43 N2D 65 N2D H43A H43A H 0 0 N N N 11.618 -12.780 -47.119 -1.040 3.168 -2.240 H43A N2D 66 N2D H49 H49 H 0 1 N N N 17.253 -11.624 -47.011 -4.236 4.784 2.201 H49 N2D 67 N2D H50 H50 H 0 1 N N N 16.801 -13.489 -48.562 -2.172 6.147 2.108 H50 N2D 68 N2D H60 H60 H 0 1 N N N 13.653 -9.405 -45.716 -5.727 3.736 2.210 H60 N2D 69 N2D H61 H61 H 0 1 N N N 14.120 -7.515 -44.195 -7.751 2.338 2.240 H61 N2D 70 N2D H64 H64 H 0 1 N N N 17.449 -11.179 -44.818 -4.183 1.404 -1.036 H64 N2D 71 N2D H75 H75 H 0 1 N N N 19.177 -9.586 -43.787 -7.254 -0.299 -1.686 H75 N2D 72 N2D H75A H75A H 0 0 N N N 18.555 -8.351 -42.644 -5.516 -0.213 -2.060 H75A N2D 73 N2D HN77 HN77 H 0 0 N N N 17.566 -10.309 -41.375 -5.833 -1.588 0.386 HN77 N2D 74 N2D H83 H83 H 0 1 N N N 21.217 -12.093 -40.222 -6.226 -5.237 -2.282 H83 N2D 75 N2D H84 H84 H 0 1 N N N 21.063 -13.644 -38.304 -5.865 -7.363 -1.099 H84 N2D 76 N2D H85 H85 H 0 1 N N N 18.891 -14.675 -37.720 -5.347 -7.366 1.306 H85 N2D 77 N2D H86 H86 H 0 1 N N N 16.879 -14.155 -39.061 -5.187 -5.244 2.542 H86 N2D 78 N2D H87 H87 H 0 1 N N N 17.030 -12.598 -40.972 -5.534 -3.107 1.375 H87 N2D 79 # 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 N2D C1 C2 DOUB Y N 1 N2D C1 CL2 SING N N 2 N2D C1 C6 SING Y N 3 N2D C2 C3 SING Y N 4 N2D C3 C4 DOUB Y N 5 N2D C3 N15 SING N N 6 N2D CL3 C62 SING N N 7 N2D C4 C5 SING Y N 8 N2D C4 N13 SING N N 9 N2D C5 C6 DOUB Y N 10 N2D N13 C14 SING N N 11 N2D N13 C22 SING N N 12 N2D C14 N15 SING N N 13 N2D C14 O24 DOUB N N 14 N2D N15 C26 SING N N 15 N2D C26 C28 SING N N 16 N2D C26 C32 SING N N 17 N2D C28 C29 SING N N 18 N2D C29 N30 SING N N 19 N2D N30 C31 SING N N 20 N2D N30 C39 SING N N 21 N2D C31 C32 SING N N 22 N2D C39 C41 SING N N 23 N2D C41 C43 SING N N 24 N2D C43 N45 SING N N 25 N2D N45 N47 SING N N 26 N2D N45 C51 SING N N 27 N2D N47 C48 DOUB N N 28 N2D C48 C49 SING N N 29 N2D C48 C58 SING N N 30 N2D C49 C50 DOUB N N 31 N2D C50 C51 SING N N 32 N2D C51 O71 DOUB N N 33 N2D C58 C60 DOUB Y N 34 N2D C58 C64 SING Y N 35 N2D C60 C61 SING Y N 36 N2D C61 C62 DOUB Y N 37 N2D C62 C63 SING Y N 38 N2D C63 C64 DOUB Y N 39 N2D C63 C75 SING N N 40 N2D C75 N77 SING N N 41 N2D N77 C79 SING N N 42 N2D C79 C81 SING N N 43 N2D C79 O94 DOUB N N 44 N2D C81 C83 DOUB Y N 45 N2D C81 C87 SING Y N 46 N2D C83 C84 SING Y N 47 N2D C84 C85 DOUB Y N 48 N2D C85 C86 SING Y N 49 N2D C86 C87 DOUB Y N 50 N2D C2 H2 SING N N 51 N2D C5 H5 SING N N 52 N2D C6 H6 SING N N 53 N2D C22 H22 SING N N 54 N2D C22 H22A SING N N 55 N2D C22 H22B SING N N 56 N2D C26 H26 SING N N 57 N2D C28 H28 SING N N 58 N2D C28 H28A SING N N 59 N2D C29 H29 SING N N 60 N2D C29 H29A SING N N 61 N2D C31 H31 SING N N 62 N2D C31 H31A SING N N 63 N2D C32 H32 SING N N 64 N2D C32 H32A SING N N 65 N2D C39 H39 SING N N 66 N2D C39 H39A SING N N 67 N2D C41 H41 SING N N 68 N2D C41 H41A SING N N 69 N2D C43 H43 SING N N 70 N2D C43 H43A SING N N 71 N2D C49 H49 SING N N 72 N2D C50 H50 SING N N 73 N2D C60 H60 SING N N 74 N2D C61 H61 SING N N 75 N2D C64 H64 SING N N 76 N2D C75 H75 SING N N 77 N2D C75 H75A SING N N 78 N2D N77 HN77 SING N N 79 N2D C83 H83 SING N N 80 N2D C84 H84 SING N N 81 N2D C85 H85 SING N N 82 N2D C86 H86 SING N N 83 N2D C87 H87 SING N N 84 # 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 N2D SMILES ACDLabs 12.01 "Clc1ccc2c(c1)N(C(=O)N2C)C6CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(c4)CNC(=O)c5ccccc5)CC6" N2D SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16" N2D SMILES CACTVS 3.370 "CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16" N2D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl" N2D SMILES "OpenEye OEToolkits" 1.7.0 "CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl" N2D InChI InChI 1.03 "InChI=1S/C34H34Cl2N6O3/c1-39-30-12-9-26(35)21-31(30)42(34(39)45)27-14-18-40(19-15-27)16-5-17-41-32(43)13-11-29(38-41)24-8-10-28(36)25(20-24)22-37-33(44)23-6-3-2-4-7-23/h2-4,6-13,20-21,27H,5,14-19,22H2,1H3,(H,37,44)" N2D InChIKey InChI 1.03 ZJXORVFCSQEKCZ-UHFFFAOYSA-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 N2D "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide" N2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[[2-chloro-5-[1-[3-[4-(6-chloro-3-methyl-2-oxo-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-oxo-pyridazin-3-yl]phenyl]methyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2D "Create component" 2010-04-29 RCSB N2D "Modify aromatic_flag" 2011-06-04 RCSB N2D "Modify descriptor" 2011-06-04 RCSB #