data_B7B # _chem_comp.id B7B _chem_comp.name "4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2018-08-24 _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 420.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7B _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 6EIP _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 B7B C4 C1 C 0 1 Y N N -19.511 -24.432 -31.627 -1.362 -0.229 -0.226 C4 B7B 1 B7B C5 C2 C 0 1 Y N N -19.197 -25.736 -32.066 -1.162 0.927 0.509 C5 B7B 2 B7B C6 C3 C 0 1 Y N N -18.087 -25.843 -32.934 0.152 1.309 0.792 C6 B7B 3 B7B N1 N1 N 0 1 Y N N -17.341 -24.726 -33.332 1.161 0.562 0.380 N1 B7B 4 B7B N3 N2 N 0 1 Y N N -18.739 -23.403 -32.073 -0.287 -0.943 -0.598 N3 B7B 5 B7B CAM C4 C 0 1 N N N -21.896 -21.913 -29.910 -4.317 -2.457 -0.234 CAM B7B 6 B7B CAJ C5 C 0 1 N N N -21.440 -20.485 -29.695 -4.361 -3.769 0.577 CAJ B7B 7 B7B CAK C6 C 0 1 N N N -20.069 -20.628 -29.048 -2.937 -4.003 1.112 CAK B7B 8 B7B CAN C7 C 0 1 N N N -19.571 -22.016 -29.454 -2.078 -2.825 0.608 CAN B7B 9 B7B CBA C8 C 0 1 N N N -20.582 -22.481 -30.507 -3.102 -1.692 0.347 CBA B7B 10 B7B NBE N3 N 0 1 N N N -20.520 -23.994 -30.813 -2.577 -0.730 -0.631 NBE B7B 11 B7B CBC C9 C 0 1 N N R -21.670 -24.836 -30.288 -3.590 0.170 -1.055 CBC B7B 12 B7B CAP C10 C 0 1 N N N -21.500 -25.370 -28.862 -3.243 1.271 -2.044 CAP B7B 13 B7B CAL C11 C 0 1 N N N -22.797 -26.075 -28.609 -4.372 2.318 -1.886 CAL B7B 14 B7B CAO C12 C 0 1 N N N -23.170 -26.599 -30.028 -5.306 1.786 -0.773 CAO B7B 15 B7B CBB C13 C 0 1 N N S -22.069 -26.113 -31.041 -4.361 0.874 0.084 CBB B7B 16 B7B CAU C14 C 0 1 N N N -21.069 -27.089 -31.270 -3.443 1.843 0.779 CAU B7B 17 B7B OAD O1 O 0 1 N N N -21.394 -28.263 -31.070 -3.964 2.858 1.191 OAD B7B 18 B7B NBD N4 N 0 1 N N N -19.810 -26.924 -31.754 -2.167 1.738 0.996 NBD B7B 19 B7B CAA C15 C 0 1 N N N -19.038 -28.229 -31.861 -1.682 2.703 1.985 CAA B7B 20 B7B C2 C16 C 0 1 Y N N -17.673 -23.507 -32.898 0.937 -0.553 -0.299 C2 B7B 21 B7B NAS N5 N 0 1 N N N -16.923 -22.466 -33.326 2.014 -1.327 -0.705 NAS B7B 22 B7B CAV C17 C 0 1 Y N N -17.056 -21.230 -32.813 3.315 -0.873 -0.502 CAV B7B 23 B7B CAE C18 C 0 1 Y N N -18.275 -20.545 -32.821 4.335 -1.782 -0.238 CAE B7B 24 B7B CAG C19 C 0 1 Y N N -18.375 -19.260 -32.283 5.621 -1.336 -0.037 CAG B7B 25 B7B CAW C20 C 0 1 Y N N -17.250 -18.613 -31.750 5.903 0.032 -0.099 CAW B7B 26 B7B CAT C21 C 0 1 N N N -17.326 -17.321 -31.200 7.280 0.514 0.115 CAT B7B 27 B7B OAC O2 O 0 1 N N N -16.693 -17.036 -30.184 8.173 -0.279 0.347 OAC B7B 28 B7B NAB N6 N 0 1 N N N -18.112 -16.428 -31.810 7.550 1.833 0.055 NAB B7B 29 B7B CAH C22 C 0 1 Y N N -16.029 -19.299 -31.755 4.876 0.942 -0.365 CAH B7B 30 B7B CAF C23 C 0 1 Y N N -15.932 -20.588 -32.287 3.592 0.489 -0.570 CAF B7B 31 B7B H1 H1 H 0 1 N N N -17.804 -26.818 -33.303 0.343 2.216 1.347 H1 B7B 32 B7B H2 H2 H 0 1 N N N -22.736 -21.979 -30.617 -4.165 -2.668 -1.292 H2 B7B 33 B7B H3 H3 H 0 1 N N N -22.171 -22.407 -28.967 -5.235 -1.887 -0.087 H3 B7B 34 B7B H4 H4 H 0 1 N N N -21.366 -19.950 -30.653 -5.060 -3.672 1.407 H4 B7B 35 B7B H5 H5 H 0 1 N N N -22.133 -19.950 -29.029 -4.658 -4.596 -0.068 H5 B7B 36 B7B H6 H6 H 0 1 N N N -19.385 -19.850 -29.419 -2.946 -4.019 2.201 H6 B7B 37 B7B H7 H7 H 0 1 N N N -20.150 -20.553 -27.954 -2.544 -4.944 0.727 H7 B7B 38 B7B H8 H8 H 0 1 N N N -19.565 -22.697 -28.590 -1.361 -2.522 1.370 H8 B7B 39 B7B H9 H9 H 0 1 N N N -18.559 -21.958 -29.882 -1.563 -3.095 -0.314 H9 B7B 40 B7B H10 H10 H 0 1 N N N -20.375 -21.939 -31.441 -3.369 -1.191 1.278 H10 B7B 41 B7B H11 H11 H 0 1 N N N -22.559 -24.188 -30.277 -4.343 -0.441 -1.553 H11 B7B 42 B7B H12 H12 H 0 1 N N N -20.652 -26.068 -28.800 -2.278 1.714 -1.795 H12 B7B 43 B7B H13 H13 H 0 1 N N N -21.351 -24.547 -28.147 -3.229 0.878 -3.060 H13 B7B 44 B7B H14 H14 H 0 1 N N N -23.560 -25.381 -28.227 -3.952 3.280 -1.594 H14 B7B 45 B7B H15 H15 H 0 1 N N N -22.668 -26.905 -27.899 -4.922 2.419 -2.822 H15 B7B 46 B7B H16 H16 H 0 1 N N N -24.151 -26.200 -30.326 -5.696 2.607 -0.173 H16 B7B 47 B7B H17 H17 H 0 1 N N N -23.208 -27.698 -30.020 -6.121 1.203 -1.202 H17 B7B 48 B7B H18 H18 H 0 1 N N N -22.561 -25.833 -31.984 -4.883 0.192 0.755 H18 B7B 49 B7B H19 H19 H 0 1 N N N -19.690 -29.066 -31.573 -1.324 3.598 1.475 H19 B7B 50 B7B H20 H20 H 0 1 N N N -18.698 -28.370 -32.898 -2.494 2.971 2.661 H20 B7B 51 B7B H21 H21 H 0 1 N N N -18.167 -28.195 -31.190 -0.866 2.260 2.556 H21 B7B 52 B7B H22 H22 H 0 1 N N N -16.248 -22.620 -34.047 1.862 -2.185 -1.131 H22 B7B 53 B7B H23 H23 H 0 1 N N N -19.149 -21.015 -33.248 4.117 -2.839 -0.190 H23 B7B 54 B7B H24 H24 H 0 1 N N N -19.331 -18.758 -32.277 6.412 -2.042 0.169 H24 B7B 55 B7B H25 H25 H 0 1 N N N -18.196 -15.502 -31.442 6.839 2.466 -0.129 H25 B7B 56 B7B H26 H26 H 0 1 N N N -18.616 -16.686 -32.635 8.456 2.149 0.196 H26 B7B 57 B7B H27 H27 H 0 1 N N N -15.150 -18.826 -31.342 5.090 2.000 -0.414 H27 B7B 58 B7B H28 H28 H 0 1 N N N -14.978 -21.093 -32.292 2.799 1.192 -0.780 H28 B7B 59 # 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 B7B N1 C6 SING Y N 1 B7B N1 C2 DOUB Y N 2 B7B NAS C2 SING N N 3 B7B NAS CAV SING N N 4 B7B C6 C5 DOUB Y N 5 B7B C2 N3 SING Y N 6 B7B CAE CAV DOUB Y N 7 B7B CAE CAG SING Y N 8 B7B CAV CAF SING Y N 9 B7B CAF CAH DOUB Y N 10 B7B CAG CAW DOUB Y N 11 B7B N3 C4 DOUB Y N 12 B7B C5 NBD SING N N 13 B7B C5 C4 SING Y N 14 B7B CAA NBD SING N N 15 B7B NAB CAT SING N N 16 B7B CAH CAW SING Y N 17 B7B NBD CAU SING N N 18 B7B CAW CAT SING N N 19 B7B C4 NBE SING N N 20 B7B CAU OAD DOUB N N 21 B7B CAU CBB SING N N 22 B7B CAT OAC DOUB N N 23 B7B CBB CBC SING N N 24 B7B CBB CAO SING N N 25 B7B NBE CBA SING N N 26 B7B NBE CBC SING N N 27 B7B CBA CAM SING N N 28 B7B CBA CAN SING N N 29 B7B CBC CAP SING N N 30 B7B CAO CAL SING N N 31 B7B CAM CAJ SING N N 32 B7B CAJ CAK SING N N 33 B7B CAN CAK SING N N 34 B7B CAP CAL SING N N 35 B7B C6 H1 SING N N 36 B7B CAM H2 SING N N 37 B7B CAM H3 SING N N 38 B7B CAJ H4 SING N N 39 B7B CAJ H5 SING N N 40 B7B CAK H6 SING N N 41 B7B CAK H7 SING N N 42 B7B CAN H8 SING N N 43 B7B CAN H9 SING N N 44 B7B CBA H10 SING N N 45 B7B CBC H11 SING N N 46 B7B CAP H12 SING N N 47 B7B CAP H13 SING N N 48 B7B CAL H14 SING N N 49 B7B CAL H15 SING N N 50 B7B CAO H16 SING N N 51 B7B CAO H17 SING N N 52 B7B CBB H18 SING N N 53 B7B CAA H19 SING N N 54 B7B CAA H20 SING N N 55 B7B CAA H21 SING N N 56 B7B NAS H22 SING N N 57 B7B CAE H23 SING N N 58 B7B CAG H24 SING N N 59 B7B NAB H25 SING N N 60 B7B NAB H26 SING N N 61 B7B CAH H27 SING N N 62 B7B CAF H28 SING N N 63 # 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 B7B InChI InChI 1.03 "InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1" B7B InChIKey InChI 1.03 VJDBYVPTQWPRPA-ZWKOTPCHSA-N B7B SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14" B7B SMILES CACTVS 3.385 "CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14" B7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2cnc(nc2N([C@@H]3CCC[C@@H]3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N" B7B SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2cnc(nc2N(C3CCCC3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)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 B7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]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 B7B "Create component" 2017-09-20 EBI B7B "Initial release" 2018-08-29 RCSB #