data_6CH # _chem_comp.id 6CH _chem_comp.name "[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-05 _chem_comp.pdbx_modified_date 2017-06-23 _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 412.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CH _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 5B44 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6CH CAO C1 C 0 1 N N N 16.391 -6.922 6.135 3.973 -6.131 -0.264 CAO 6CH 1 6CH CAN C2 C 0 1 N N N 17.440 -5.826 6.268 2.471 -5.845 -0.323 CAN 6CH 2 6CH CAM C3 C 0 1 N N N 17.843 -5.582 7.711 2.201 -4.428 0.186 CAM 6CH 3 6CH NAL N1 N 0 1 N N N 18.204 -6.842 8.316 0.763 -4.155 0.129 NAL 6CH 4 6CH CAK C4 C 0 1 N N N 18.706 -6.985 9.510 0.288 -2.959 0.531 CAK 6CH 5 6CH OAP O1 O 0 1 N N N 18.892 -8.122 9.924 1.053 -2.108 0.940 OAP 6CH 6 6CH OAJ O2 O 0 1 N N N 18.935 -5.949 10.322 -1.034 -2.707 0.479 OAJ 6CH 7 6CH CAI C5 C 0 1 N N N 19.712 -4.876 9.900 -1.474 -1.399 0.927 CAI 6CH 8 6CH CAA C6 C 0 1 N N R 21.031 -4.960 10.565 -2.995 -1.299 0.795 CAA 6CH 9 6CH CAB C7 C 0 1 N N N 21.329 -3.856 11.651 -3.465 0.062 1.317 CAB 6CH 10 6CH CAH C8 C 0 1 N N S 22.162 -4.440 12.822 -4.171 0.811 0.179 CAH 6CH 11 6CH CAG C9 C 0 1 N N N 23.332 -5.215 12.195 -5.357 -0.035 -0.302 CAG 6CH 12 6CH CAF C10 C 0 1 N N N 22.754 -6.380 11.219 -4.834 -1.393 -0.780 CAF 6CH 13 6CH NAC N2 N 0 1 N N S 21.270 -6.315 11.106 -3.374 -1.437 -0.618 NAC 6CH 14 6CH CAD C11 C 0 1 N N N 20.680 -6.483 12.486 -2.723 -0.409 -1.442 CAD 6CH 15 6CH CAE C12 C 0 1 N N R 21.403 -5.575 13.574 -3.185 0.977 -0.983 CAE 6CH 16 6CH CAS C13 C 0 1 Y N N 20.630 -5.203 14.799 -1.995 1.780 -0.525 CAS 6CH 17 6CH CAR C14 C 0 1 Y N N 20.699 -4.126 15.516 -0.697 1.440 -0.687 CAR 6CH 18 6CH NAT N3 N 0 1 Y N N 19.847 -6.049 15.406 -2.038 2.968 0.115 NAT 6CH 19 6CH CAU C15 C 0 1 N N N 19.515 -7.349 14.943 -3.250 3.703 0.484 CAU 6CH 20 6CH NAV N4 N 0 1 Y N N 19.478 -5.706 16.171 -0.721 3.378 0.363 NAV 6CH 21 6CH CAQ C16 C 0 1 Y N N 19.883 -4.492 16.432 0.090 2.460 -0.118 CAQ 6CH 22 6CH CBB C17 C 0 1 Y N N 19.493 -3.833 17.475 1.573 2.495 -0.071 CBB 6CH 23 6CH CBA C18 C 0 1 Y N N 19.932 -2.580 17.743 2.228 3.570 0.526 CBA 6CH 24 6CH CAZ C19 C 0 1 Y N N 19.508 -1.933 18.873 3.606 3.600 0.567 CAZ 6CH 25 6CH CAW C20 C 0 1 Y N N 18.646 -2.543 19.728 4.341 2.560 0.015 CAW 6CH 26 6CH OAX O3 O 0 1 N N N 18.262 -1.843 20.811 5.699 2.592 0.057 OAX 6CH 27 6CH CAY C21 C 0 1 N N N 17.435 -2.453 21.806 6.392 1.489 -0.530 CAY 6CH 28 6CH CBD C22 C 0 1 Y N N 18.223 -3.814 19.442 3.692 1.487 -0.580 CBD 6CH 29 6CH CBC C23 C 0 1 Y N N 18.642 -4.458 18.328 2.313 1.449 -0.620 CBC 6CH 30 6CH H1 H1 H 0 1 N N N 16.135 -7.059 5.074 4.504 -5.413 -0.888 H1 6CH 31 6CH H2 H2 H 0 1 N N N 16.791 -7.863 6.540 4.319 -6.043 0.766 H2 6CH 32 6CH H3 H3 H 0 1 N N N 15.489 -6.636 6.696 4.166 -7.141 -0.626 H3 6CH 33 6CH H4 H4 H 0 1 N N N 18.333 -6.121 5.697 2.125 -5.934 -1.353 H4 6CH 34 6CH H5 H5 H 0 1 N N N 17.031 -4.893 5.853 1.940 -6.563 0.302 H5 6CH 35 6CH H6 H6 H 0 1 N N N 18.703 -4.897 7.743 2.547 -4.340 1.216 H6 6CH 36 6CH H7 H7 H 0 1 N N N 17.000 -5.137 8.260 2.733 -3.710 -0.439 H7 6CH 37 6CH H8 H8 H 0 1 N N N 18.057 -7.671 7.776 0.153 -4.834 -0.198 H8 6CH 38 6CH H9 H9 H 0 1 N N N 19.843 -4.920 8.809 -1.190 -1.258 1.970 H9 6CH 39 6CH H10 H10 H 0 1 N N N 19.219 -3.931 10.172 -1.005 -0.628 0.315 H10 6CH 40 6CH H11 H11 H 0 1 N N N 21.784 -4.804 9.779 -3.463 -2.093 1.376 H11 6CH 41 6CH H12 H12 H 0 1 N N N 21.892 -3.034 11.184 -4.160 -0.085 2.144 H12 6CH 42 6CH H13 H13 H 0 1 N N N 20.376 -3.471 12.044 -2.606 0.639 1.656 H13 6CH 43 6CH H14 H14 H 0 1 N N N 22.508 -3.655 13.511 -4.509 1.787 0.527 H14 6CH 44 6CH H15 H15 H 0 1 N N N 23.937 -5.672 12.992 -6.058 -0.183 0.520 H15 6CH 45 6CH H16 H16 H 0 1 N N N 23.957 -4.524 11.610 -5.859 0.474 -1.124 H16 6CH 46 6CH H17 H17 H 0 1 N N N 23.038 -7.361 11.627 -5.289 -2.187 -0.188 H17 6CH 47 6CH H18 H18 H 0 1 N N N 23.194 -6.258 10.218 -5.088 -1.531 -1.830 H18 6CH 48 6CH H20 H20 H 0 1 N N N 19.615 -6.209 12.450 -1.641 -0.486 -1.332 H20 6CH 49 6CH H21 H21 H 0 1 N N N 20.778 -7.537 12.785 -2.994 -0.555 -2.487 H21 6CH 50 6CH H22 H22 H 0 1 N N N 22.210 -6.222 13.949 -3.677 1.490 -1.810 H22 6CH 51 6CH H23 H23 H 0 1 N N N 21.263 -3.214 15.384 -0.329 0.546 -1.167 H23 6CH 52 6CH H24 H24 H 0 1 N N N 18.792 -7.810 15.631 -3.571 3.397 1.480 H24 6CH 53 6CH H25 H25 H 0 1 N N N 19.072 -7.278 13.939 -3.043 4.773 0.481 H25 6CH 54 6CH H26 H26 H 0 1 N N N 20.425 -7.966 14.900 -4.041 3.484 -0.235 H26 6CH 55 6CH H27 H27 H 0 1 N N N 20.616 -2.091 17.066 1.656 4.380 0.955 H27 6CH 56 6CH H28 H28 H 0 1 N N N 19.860 -0.934 19.085 4.114 4.433 1.030 H28 6CH 57 6CH H29 H29 H 0 1 N N N 17.229 -1.728 22.607 6.105 0.568 -0.023 H29 6CH 58 6CH H30 H30 H 0 1 N N N 16.487 -2.773 21.349 6.134 1.418 -1.586 H30 6CH 59 6CH H31 H31 H 0 1 N N N 17.953 -3.328 22.227 7.467 1.640 -0.428 H31 6CH 60 6CH H32 H32 H 0 1 N N N 17.543 -4.311 20.118 4.266 0.679 -1.009 H32 6CH 61 6CH H33 H33 H 0 1 N N N 18.302 -5.462 18.119 1.809 0.612 -1.079 H33 6CH 62 # 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 6CH CAO CAN SING N N 1 6CH CAN CAM SING N N 2 6CH CAM NAL SING N N 3 6CH NAL CAK SING N N 4 6CH CAK OAP DOUB N N 5 6CH CAK OAJ SING N N 6 6CH CAI OAJ SING N N 7 6CH CAI CAA SING N N 8 6CH CAA NAC SING N N 9 6CH CAA CAB SING N N 10 6CH NAC CAF SING N N 11 6CH NAC CAD SING N N 12 6CH CAF CAG SING N N 13 6CH CAB CAH SING N N 14 6CH CAG CAH SING N N 15 6CH CAD CAE SING N N 16 6CH CAH CAE SING N N 17 6CH CAE CAS SING N N 18 6CH CAS NAT SING Y N 19 6CH CAS CAR DOUB Y N 20 6CH CAU NAT SING N N 21 6CH NAT NAV SING Y N 22 6CH CAR CAQ SING Y N 23 6CH NAV CAQ DOUB Y N 24 6CH CAQ CBB SING N N 25 6CH CBB CBA DOUB Y N 26 6CH CBB CBC SING Y N 27 6CH CBA CAZ SING Y N 28 6CH CBC CBD DOUB Y N 29 6CH CAZ CAW DOUB Y N 30 6CH CBD CAW SING Y N 31 6CH CAW OAX SING N N 32 6CH OAX CAY SING N N 33 6CH CAO H1 SING N N 34 6CH CAO H2 SING N N 35 6CH CAO H3 SING N N 36 6CH CAN H4 SING N N 37 6CH CAN H5 SING N N 38 6CH CAM H6 SING N N 39 6CH CAM H7 SING N N 40 6CH NAL H8 SING N N 41 6CH CAI H9 SING N N 42 6CH CAI H10 SING N N 43 6CH CAA H11 SING N N 44 6CH CAB H12 SING N N 45 6CH CAB H13 SING N N 46 6CH CAH H14 SING N N 47 6CH CAG H15 SING N N 48 6CH CAG H16 SING N N 49 6CH CAF H17 SING N N 50 6CH CAF H18 SING N N 51 6CH CAD H20 SING N N 52 6CH CAD H21 SING N N 53 6CH CAE H22 SING N N 54 6CH CAR H23 SING N N 55 6CH CAU H24 SING N N 56 6CH CAU H25 SING N N 57 6CH CAU H26 SING N N 58 6CH CBA H27 SING N N 59 6CH CAZ H28 SING N N 60 6CH CAY H29 SING N N 61 6CH CAY H30 SING N N 62 6CH CAY H31 SING N N 63 6CH CBD H32 SING N N 64 6CH CBC H33 SING N N 65 # 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 6CH InChI InChI 1.03 "InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1" 6CH InChIKey InChI 1.03 WHTNZQHPDMCEMQ-NSHGMRRFSA-N 6CH SMILES_CANONICAL CACTVS 3.385 "CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4" 6CH SMILES CACTVS 3.385 "CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4" 6CH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC" 6CH SMILES "OpenEye OEToolkits" 2.0.4 "CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC" # 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 6CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6CH "Create component" 2016-04-05 PDBJ 6CH "Initial release" 2017-06-28 RCSB #