data_0SJ # _chem_comp.id 0SJ _chem_comp.name "(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-23 _chem_comp.pdbx_modified_date 2012-11-30 _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 328.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SJ _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 4EHV _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 0SJ OAB OAB O 0 1 N N N -0.781 -11.395 11.925 0.789 2.628 -1.174 OAB 0SJ 1 0SJ CAU CAU C 0 1 N N N -0.713 -10.436 12.710 1.702 2.109 -0.552 CAU 0SJ 2 0SJ CAL CAL C 0 1 N N N 0.452 -9.666 12.767 2.406 2.858 0.401 CAL 0SJ 3 0SJ CAF CAF C 0 1 N N N 0.523 -8.596 13.656 3.371 2.245 1.146 CAF 0SJ 4 0SJ CAG CAG C 0 1 N N N -0.574 -8.314 14.467 3.611 0.880 0.950 CAG 0SJ 5 0SJ CAT CAT C 0 1 N N N -1.729 -9.104 14.396 2.918 0.185 0.009 CAT 0SJ 6 0SJ NAY NAY N 0 1 N N N -1.769 -10.146 13.507 2.022 0.812 -0.785 NAY 0SJ 7 0SJ CAP CAP C 0 1 N N N -2.955 -11.048 13.366 1.408 0.178 -1.952 CAP 0SJ 8 0SJ CAV CAV C 0 1 N N S -4.184 -10.523 14.079 1.464 -1.337 -1.883 CAV 0SJ 9 0SJ CAN CAN C 0 1 N N N -4.826 -9.436 13.209 0.427 -1.903 -0.922 CAN 0SJ 10 0SJ CAM CAM C 0 1 N N N -3.758 -9.972 15.455 2.873 -1.789 -1.500 CAM 0SJ 11 0SJ CAW CAW C 0 1 N N R -2.824 -8.760 15.250 3.175 -1.301 -0.088 CAW 0SJ 12 0SJ CAO CAO C 0 1 N N N -3.668 -7.636 14.603 2.200 -2.008 0.869 CAO 0SJ 13 0SJ NAX NAX N 0 1 N N N -4.087 -8.128 13.261 0.828 -1.643 0.466 NAX 0SJ 14 0SJ CAQ CAQ C 0 1 N N N -3.752 -7.510 12.102 -0.035 -1.086 1.339 CAQ 0SJ 15 0SJ OAA OAA O 0 1 N N N -4.076 -7.997 11.014 0.286 -0.940 2.502 OAA 0SJ 16 0SJ CAR CAR C 0 1 Y N N -3.110 -6.263 12.054 -1.372 -0.653 0.882 CAR 0SJ 17 0SJ CAH CAH C 0 1 Y N N -3.899 -5.108 12.022 -2.174 -1.521 0.138 CAH 0SJ 18 0SJ CAJ CAJ C 0 1 Y N N -3.323 -3.839 11.939 -3.420 -1.112 -0.285 CAJ 0SJ 19 0SJ CAS CAS C 0 1 Y N N -1.934 -3.723 11.867 -3.878 0.158 0.027 CAS 0SJ 20 0SJ CL1 CL1 CL 0 0 N N N -1.195 -2.157 11.751 -5.446 0.669 -0.515 CL1 0SJ 21 0SJ CAK CAK C 0 1 Y N N -1.138 -4.870 11.884 -3.088 1.023 0.765 CAK 0SJ 22 0SJ CAI CAI C 0 1 Y N N -1.720 -6.140 11.964 -1.841 0.623 1.198 CAI 0SJ 23 0SJ H1 H1 H 0 1 N N N 1.290 -9.899 12.127 2.189 3.906 0.544 H1 0SJ 24 0SJ H2 H2 H 0 1 N N N 1.417 -7.993 13.716 3.940 2.803 1.874 H2 0SJ 25 0SJ H3 H3 H 0 1 N N N -0.534 -7.482 15.154 4.354 0.376 1.550 H3 0SJ 26 0SJ H4 H4 H 0 1 N N N -3.189 -11.155 12.297 0.366 0.490 -2.017 H4 0SJ 27 0SJ H5 H5 H 0 1 N N N -2.699 -12.032 13.786 1.930 0.510 -2.850 H5 0SJ 28 0SJ H6 H6 H 0 1 N N N -4.903 -11.343 14.225 1.240 -1.730 -2.875 H6 0SJ 29 0SJ H7 H7 H 0 1 N N N -5.856 -9.271 13.558 -0.537 -1.433 -1.113 H7 0SJ 30 0SJ H8 H8 H 0 1 N N N -4.844 -9.787 12.167 0.340 -2.978 -1.077 H8 0SJ 31 0SJ H9 H9 H 0 1 N N N -4.650 -9.658 16.018 2.932 -2.877 -1.535 H9 0SJ 32 0SJ H10 H10 H 0 1 N N N -3.227 -10.755 16.016 3.597 -1.360 -2.192 H10 0SJ 33 0SJ H11 H11 H 0 1 N N N -2.460 -8.417 16.229 4.208 -1.521 0.180 H11 0SJ 34 0SJ H12 H12 H 0 1 N N N -3.065 -6.722 14.499 2.335 -3.088 0.805 H12 0SJ 35 0SJ H13 H13 H 0 1 N N N -4.553 -7.424 15.221 2.375 -1.672 1.891 H13 0SJ 36 0SJ H14 H14 H 0 1 N N N -4.974 -5.200 12.062 -1.818 -2.511 -0.106 H14 0SJ 37 0SJ H15 H15 H 0 1 N N N -3.946 -2.957 11.931 -4.041 -1.782 -0.861 H15 0SJ 38 0SJ H19 H19 H 0 1 N N N -0.063 -4.776 11.835 -3.450 2.012 1.004 H19 0SJ 39 0SJ H20 H20 H 0 1 N N N -1.098 -7.023 11.956 -1.226 1.299 1.774 H20 0SJ 40 # 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 0SJ OAA CAQ DOUB N N 1 0SJ CL1 CAS SING N N 2 0SJ CAS CAK DOUB Y N 3 0SJ CAS CAJ SING Y N 4 0SJ CAK CAI SING Y N 5 0SJ OAB CAU DOUB N N 6 0SJ CAJ CAH DOUB Y N 7 0SJ CAI CAR DOUB Y N 8 0SJ CAH CAR SING Y N 9 0SJ CAR CAQ SING N N 10 0SJ CAQ NAX SING N N 11 0SJ CAU CAL SING N N 12 0SJ CAU NAY SING N N 13 0SJ CAL CAF DOUB N N 14 0SJ CAN NAX SING N N 15 0SJ CAN CAV SING N N 16 0SJ NAX CAO SING N N 17 0SJ CAP NAY SING N N 18 0SJ CAP CAV SING N N 19 0SJ NAY CAT SING N N 20 0SJ CAF CAG SING N N 21 0SJ CAV CAM SING N N 22 0SJ CAT CAG DOUB N N 23 0SJ CAT CAW SING N N 24 0SJ CAO CAW SING N N 25 0SJ CAW CAM SING N N 26 0SJ CAL H1 SING N N 27 0SJ CAF H2 SING N N 28 0SJ CAG H3 SING N N 29 0SJ CAP H4 SING N N 30 0SJ CAP H5 SING N N 31 0SJ CAV H6 SING N N 32 0SJ CAN H7 SING N N 33 0SJ CAN H8 SING N N 34 0SJ CAM H9 SING N N 35 0SJ CAM H10 SING N N 36 0SJ CAW H11 SING N N 37 0SJ CAO H12 SING N N 38 0SJ CAO H13 SING N N 39 0SJ CAH H14 SING N N 40 0SJ CAJ H15 SING N N 41 0SJ CAK H19 SING N N 42 0SJ CAI H20 SING N N 43 # 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 0SJ SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4" 0SJ InChI InChI 1.03 "InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1" 0SJ InChIKey InChI 1.03 AXGNYHMYSWJJSC-GXTWGEPZSA-N 0SJ SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3" 0SJ SMILES CACTVS 3.370 "Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3" 0SJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)Cl" 0SJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)Cl" # 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 0SJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SJ "Create component" 2012-05-23 RCSB 0SJ "Initial release" 2012-11-30 RCSB #