data_L1Z # _chem_comp.id L1Z _chem_comp.name "~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-15 _chem_comp.pdbx_modified_date 2019-10-11 _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 562.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L1Z _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 6S9W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L1Z CAA C1 C 0 1 N N N -17.718 -16.364 7.936 6.380 -2.732 -1.526 CAA L1Z 1 L1Z CAB C2 C 0 1 N N N -18.128 -15.416 7.010 7.617 -2.181 -1.124 CAB L1Z 2 L1Z CAD C3 C 0 1 N N N -16.843 -13.737 8.054 6.551 -0.298 -0.341 CAD L1Z 3 L1Z CAE C4 C 0 1 N N N -16.393 -14.655 9.023 5.312 -0.807 -0.722 CAE L1Z 4 L1Z CAG C5 C 0 1 Y N N -16.480 -12.386 8.002 6.634 1.032 0.306 CAG L1Z 5 L1Z CAH C6 C 0 1 Y N N -15.514 -14.346 10.069 4.084 -0.026 -0.485 CAH L1Z 6 L1Z CAI C7 C 0 1 Y N N -16.688 -11.525 9.076 7.355 1.191 1.489 CAI L1Z 7 L1Z CAJ C8 C 0 1 Y N N -16.322 -10.185 8.979 7.429 2.433 2.087 CAJ L1Z 8 L1Z CAK C9 C 0 1 Y N N -15.760 -9.688 7.808 6.788 3.518 1.516 CAK L1Z 9 L1Z CAL C10 C 0 1 Y N N -15.564 -10.543 6.732 6.071 3.366 0.343 CAL L1Z 10 L1Z CAM C11 C 0 1 Y N N -15.929 -11.882 6.829 5.994 2.130 -0.267 CAM L1Z 11 L1Z CAN C12 C 0 1 Y N N -15.839 -14.719 11.370 3.168 0.174 -1.521 CAN L1Z 12 L1Z CAO C13 C 0 1 Y N N -14.973 -14.428 12.422 2.022 0.905 -1.292 CAO L1Z 13 L1Z CAP C14 C 0 1 Y N N -13.766 -13.775 12.184 1.777 1.441 -0.039 CAP L1Z 14 L1Z CAQ C15 C 0 1 Y N N -13.436 -13.412 10.885 2.680 1.247 0.992 CAQ L1Z 15 L1Z CAR C16 C 0 1 Y N N -14.300 -13.705 9.836 3.828 0.513 0.779 CAR L1Z 16 L1Z CAS C17 C 0 1 N N N -12.891 -13.476 13.229 0.522 2.239 0.203 CAS L1Z 17 L1Z CAU C18 C 0 1 N N N -11.846 -15.617 13.580 -1.715 2.103 1.118 CAU L1Z 18 L1Z CAV C19 C 0 1 N N N -11.662 -16.789 14.526 -2.752 1.143 1.706 CAV L1Z 19 L1Z CAW C20 C 0 1 N N N -11.091 -16.287 15.843 -3.178 0.140 0.631 CAW L1Z 20 L1Z CAX C21 C 0 1 N N N -12.002 -15.219 16.421 -1.942 -0.607 0.122 CAX L1Z 21 L1Z CAY C22 C 0 1 N N N -12.151 -14.099 15.415 -0.928 0.404 -0.419 CAY L1Z 22 L1Z CBA C23 C 0 1 N N N -11.666 -18.362 17.257 -3.885 -1.645 2.237 CBA L1Z 23 L1Z CBC C24 C 0 1 Y N N -9.786 -18.603 18.262 -5.977 -2.021 1.589 CBC L1Z 24 L1Z CBD C25 C 0 1 Y N N -9.703 -17.544 17.451 -5.435 -1.027 0.770 CBD L1Z 25 L1Z CBE C26 C 0 1 Y N N -8.735 -18.964 19.005 -7.282 -2.444 1.393 CBE L1Z 26 L1Z CBF C27 C 0 1 Y N N -7.530 -18.257 18.951 -8.045 -1.883 0.388 CBF L1Z 27 L1Z CBG C28 C 0 1 Y N N -7.454 -17.137 18.125 -7.509 -0.894 -0.428 CBG L1Z 28 L1Z CBH C29 C 0 1 Y N N -8.580 -16.837 17.369 -6.203 -0.466 -0.237 CBH L1Z 29 L1Z CBJ C30 C 0 1 N N N -5.548 -15.778 18.845 -8.124 0.967 -1.779 CBJ L1Z 30 L1Z CBK C31 C 0 1 N N N -5.744 -16.028 20.348 -8.881 1.546 -2.946 CBK L1Z 31 L1Z CBL C32 C 0 1 N N N -4.366 -16.179 21.002 -8.517 3.023 -3.109 CBL L1Z 32 L1Z CBO C33 C 0 1 N N N -19.001 -15.784 5.991 8.891 -2.954 -1.352 CBO L1Z 33 L1Z NAC N1 N 0 1 N N N -17.686 -14.151 7.091 7.665 -1.003 -0.554 NAC L1Z 34 L1Z NAF N2 N 0 1 N N N -16.842 -15.982 8.955 5.242 -2.036 -1.319 NAF L1Z 35 L1Z NAT N3 N 0 1 N N N -12.738 -14.601 14.163 -0.552 1.340 0.647 NAT L1Z 36 L1Z NAZ N4 N 0 1 N N N -10.867 -17.391 16.820 -4.127 -0.818 1.203 NAZ L1Z 37 L1Z NBB N5 N 0 1 N N N -11.014 -19.116 18.141 -4.980 -2.384 2.495 NBB L1Z 38 L1Z NBI N6 N 0 1 N N N -6.372 -16.350 17.917 -8.288 -0.329 -1.446 NBI L1Z 39 L1Z OBM O1 O 0 1 N N N -4.616 -15.055 18.493 -7.367 1.667 -1.140 OBM L1Z 40 L1Z OBN O2 O 0 1 N N N -12.832 -18.547 16.901 -2.832 -1.717 2.844 OBN L1Z 41 L1Z OBP O3 O 0 1 N N N -18.115 -17.530 7.871 6.341 -3.827 -2.061 OBP L1Z 42 L1Z H1 H1 H 0 1 N N N -17.134 -11.897 9.986 7.855 0.345 1.936 H1 L1Z 43 L1Z H2 H2 H 0 1 N N N -16.476 -9.526 9.821 7.987 2.557 3.003 H2 L1Z 44 L1Z H3 H3 H 0 1 N N N -15.479 -8.648 7.736 6.848 4.487 1.988 H3 L1Z 45 L1Z H4 H4 H 0 1 N N N -15.127 -10.168 5.818 5.576 4.217 -0.101 H4 L1Z 46 L1Z H5 H5 H 0 1 N N N -15.783 -12.538 5.983 5.434 2.013 -1.183 H5 L1Z 47 L1Z H6 H6 H 0 1 N N N -16.767 -15.236 11.565 3.358 -0.242 -2.499 H6 L1Z 48 L1Z H7 H7 H 0 1 N N N -15.240 -14.711 13.430 1.313 1.061 -2.092 H7 L1Z 49 L1Z H8 H8 H 0 1 N N N -12.505 -12.900 10.689 2.483 1.667 1.967 H8 L1Z 50 L1Z H9 H9 H 0 1 N N N -14.026 -13.432 8.828 4.529 0.359 1.585 H9 L1Z 51 L1Z H10 H10 H 0 1 N N N -11.906 -13.229 12.807 0.711 2.987 0.973 H10 L1Z 52 L1Z H11 H11 H 0 1 N N N -13.281 -12.608 13.781 0.223 2.735 -0.720 H11 L1Z 53 L1Z H12 H12 H 0 1 N N N -12.283 -15.981 12.638 -2.155 2.647 0.283 H12 L1Z 54 L1Z H13 H13 H 0 1 N N N -10.866 -15.161 13.378 -1.399 2.810 1.886 H13 L1Z 55 L1Z H14 H14 H 0 1 N N N -12.634 -17.271 14.707 -2.316 0.609 2.550 H14 L1Z 56 L1Z H15 H15 H 0 1 N N N -10.969 -17.517 14.079 -3.622 1.708 2.041 H15 L1Z 57 L1Z H16 H16 H 0 1 N N N -10.119 -15.818 15.629 -3.649 0.670 -0.197 H16 L1Z 58 L1Z H17 H17 H 0 1 N N N -11.564 -14.824 17.350 -1.493 -1.169 0.941 H17 L1Z 59 L1Z H18 H18 H 0 1 N N N -12.989 -15.654 16.637 -2.233 -1.293 -0.674 H18 L1Z 60 L1Z H19 H19 H 0 1 N N N -11.161 -13.670 15.203 -0.041 -0.124 -0.769 H19 L1Z 61 L1Z H20 H20 H 0 1 N N N -12.806 -13.321 15.835 -1.373 0.956 -1.248 H20 L1Z 62 L1Z H21 H21 H 0 1 N N N -8.818 -19.819 19.660 -7.702 -3.213 2.025 H21 L1Z 63 L1Z H22 H22 H 0 1 N N N -6.678 -18.571 19.536 -9.062 -2.214 0.235 H22 L1Z 64 L1Z H23 H23 H 0 1 N N N -8.542 -15.998 16.689 -5.787 0.302 -0.872 H23 L1Z 65 L1Z H24 H24 H 0 1 N N N -6.277 -15.178 20.799 -8.618 1.005 -3.855 H24 L1Z 66 L1Z H25 H25 H 0 1 N N N -6.328 -16.948 20.498 -9.952 1.454 -2.766 H25 L1Z 67 L1Z H26 H26 H 0 1 N N N -4.489 -16.359 22.080 -7.445 3.115 -3.289 H26 L1Z 68 L1Z H27 H27 H 0 1 N N N -3.835 -17.028 20.547 -9.064 3.442 -3.953 H27 L1Z 69 L1Z H28 H28 H 0 1 N N N -3.784 -15.258 20.848 -8.780 3.564 -2.200 H28 L1Z 70 L1Z H29 H29 H 0 1 N N N -19.213 -14.911 5.356 9.738 -2.377 -0.982 H29 L1Z 71 L1Z H30 H30 H 0 1 N N N -18.541 -16.577 5.383 8.839 -3.905 -0.822 H30 L1Z 72 L1Z H31 H31 H 0 1 N N N -19.939 -16.155 6.429 9.016 -3.140 -2.419 H31 L1Z 73 L1Z H32 H32 H 0 1 N N N -16.537 -16.651 9.632 4.386 -2.402 -1.591 H32 L1Z 74 L1Z H34 H34 H 0 1 N N N -11.375 -19.914 18.623 -5.062 -3.054 3.191 H34 L1Z 75 L1Z H35 H35 H 0 1 N N N -6.147 -16.163 16.961 -8.945 -0.870 -1.910 H35 L1Z 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 L1Z CBO CAB SING N N 1 L1Z CAL CAM DOUB Y N 2 L1Z CAL CAK SING Y N 3 L1Z CAM CAG SING Y N 4 L1Z CAB NAC DOUB N N 5 L1Z CAB CAA SING N N 6 L1Z NAC CAD SING N N 7 L1Z CAK CAJ DOUB Y N 8 L1Z OBP CAA DOUB N N 9 L1Z CAA NAF SING N N 10 L1Z CAG CAD SING N N 11 L1Z CAG CAI DOUB Y N 12 L1Z CAD CAE DOUB N N 13 L1Z NAF CAE SING N N 14 L1Z CAJ CAI SING Y N 15 L1Z CAE CAH SING N N 16 L1Z CAR CAH DOUB Y N 17 L1Z CAR CAQ SING Y N 18 L1Z CAH CAN SING Y N 19 L1Z CAQ CAP DOUB Y N 20 L1Z CAN CAO DOUB Y N 21 L1Z CAP CAO SING Y N 22 L1Z CAP CAS SING N N 23 L1Z CAS NAT SING N N 24 L1Z CAU NAT SING N N 25 L1Z CAU CAV SING N N 26 L1Z NAT CAY SING N N 27 L1Z CAV CAW SING N N 28 L1Z CAY CAX SING N N 29 L1Z CAW CAX SING N N 30 L1Z CAW NAZ SING N N 31 L1Z NAZ CBA SING N N 32 L1Z NAZ CBD SING N N 33 L1Z OBN CBA DOUB N N 34 L1Z CBA NBB SING N N 35 L1Z CBH CBD DOUB Y N 36 L1Z CBH CBG SING Y N 37 L1Z CBD CBC SING Y N 38 L1Z NBI CBG SING N N 39 L1Z NBI CBJ SING N N 40 L1Z CBG CBF DOUB Y N 41 L1Z NBB CBC SING N N 42 L1Z CBC CBE DOUB Y N 43 L1Z OBM CBJ DOUB N N 44 L1Z CBJ CBK SING N N 45 L1Z CBF CBE SING Y N 46 L1Z CBK CBL SING N N 47 L1Z CAI H1 SING N N 48 L1Z CAJ H2 SING N N 49 L1Z CAK H3 SING N N 50 L1Z CAL H4 SING N N 51 L1Z CAM H5 SING N N 52 L1Z CAN H6 SING N N 53 L1Z CAO H7 SING N N 54 L1Z CAQ H8 SING N N 55 L1Z CAR H9 SING N N 56 L1Z CAS H10 SING N N 57 L1Z CAS H11 SING N N 58 L1Z CAU H12 SING N N 59 L1Z CAU H13 SING N N 60 L1Z CAV H14 SING N N 61 L1Z CAV H15 SING N N 62 L1Z CAW H16 SING N N 63 L1Z CAX H17 SING N N 64 L1Z CAX H18 SING N N 65 L1Z CAY H19 SING N N 66 L1Z CAY H20 SING N N 67 L1Z CBE H21 SING N N 68 L1Z CBF H22 SING N N 69 L1Z CBH H23 SING N N 70 L1Z CBK H24 SING N N 71 L1Z CBK H25 SING N N 72 L1Z CBL H26 SING N N 73 L1Z CBL H27 SING N N 74 L1Z CBL H28 SING N N 75 L1Z CBO H29 SING N N 76 L1Z CBO H30 SING N N 77 L1Z CBO H31 SING N N 78 L1Z NAF H32 SING N N 79 L1Z NBB H34 SING N N 80 L1Z NBI H35 SING N N 81 # # 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 L1Z InChI InChI 1.03 "InChI=1S/C33H34N6O3/c1-3-29(40)35-25-13-14-27-28(19-25)39(33(42)36-27)26-15-17-38(18-16-26)20-22-9-11-24(12-10-22)31-30(23-7-5-4-6-8-23)34-21(2)32(41)37-31/h4-14,19,26H,3,15-18,20H2,1-2H3,(H,35,40)(H,36,42)(H,37,41)" L1Z InChIKey InChI 1.03 HCHZPUXPCDNSSQ-UHFFFAOYSA-N L1Z SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1" L1Z SMILES CACTVS 3.385 "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1" L1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C(=O)N5)C)c6ccccc6" L1Z SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C(=O)N5)C)c6ccccc6" # _pdbx_chem_comp_identifier.comp_id L1Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L1Z "Create component" 2019-07-15 PDBE L1Z "Initial release" 2019-10-16 RCSB ##