data_J6P # _chem_comp.id J6P _chem_comp.name "(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-15 _chem_comp.pdbx_modified_date 2019-08-02 _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 404.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6P _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 6EEB _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 J6P C02 C1 C 0 1 Y N N 3.482 62.528 110.313 -4.630 0.404 -0.220 C02 J6P 1 J6P C03 C2 C 0 1 Y N N 2.334 62.280 110.993 -3.746 1.469 -0.218 C03 J6P 2 J6P C04 C3 C 0 1 Y N N 2.427 61.364 112.010 -2.403 1.178 0.012 C04 J6P 3 J6P C06 C4 C 0 1 Y N N 1.998 60.067 113.701 -0.186 1.204 0.330 C06 J6P 4 J6P C07 C5 C 0 1 Y N N 3.364 59.941 113.396 -0.545 -0.094 0.429 C07 J6P 5 J6P C08 C6 C 0 1 N N N 4.299 58.968 114.207 0.417 -1.222 0.701 C08 J6P 6 J6P C09 C7 C 0 1 N N S 3.878 59.117 115.638 1.841 -0.730 0.471 C09 J6P 7 J6P C10 C8 C 0 1 N N S 2.270 58.647 115.845 2.071 0.614 1.172 C10 J6P 8 J6P C11 C9 C 0 1 N N N 1.809 58.896 117.137 3.557 1.008 1.031 C11 J6P 9 J6P C12 C10 C 0 1 N N S 2.825 59.519 117.985 4.202 -0.001 0.093 C12 J6P 10 J6P C13 C11 C 0 1 N N N 3.985 58.471 117.834 4.102 -1.379 0.720 C13 J6P 11 J6P C16 C12 C 0 1 N N N 2.477 59.896 119.346 5.646 0.306 -0.290 C16 J6P 12 J6P C17 C13 C 0 1 N N N 3.669 60.610 119.732 5.766 -0.191 -1.754 C17 J6P 13 J6P C18 C14 C 0 1 N N N 4.410 61.021 118.336 4.352 -0.716 -2.115 C18 J6P 14 J6P C20 C15 C 0 1 N N N 4.139 60.555 116.184 2.126 -0.568 -1.030 C20 J6P 15 J6P C21 C16 C 0 1 N N N 1.297 59.307 114.816 1.232 1.697 0.479 C21 J6P 16 J6P C22 C17 C 0 1 N N N 0.458 58.251 114.053 1.244 2.974 1.322 C22 J6P 17 J6P C23 C18 C 0 1 N N N 0.352 60.334 115.490 1.818 1.992 -0.904 C23 J6P 18 J6P C24 C19 C 0 1 Y N N 3.642 60.787 112.308 -1.978 -0.158 0.230 C24 J6P 19 J6P C25 C20 C 0 1 Y N N 4.801 61.054 111.578 -2.888 -1.220 0.223 C25 J6P 20 J6P C26 C21 C 0 1 Y N N 4.726 61.966 110.541 -4.215 -0.903 -0.006 C26 J6P 21 J6P N05 N1 N 0 1 Y N N 1.426 60.930 112.875 -1.294 1.972 0.080 N05 J6P 22 J6P N14 N2 N 0 1 N N N 4.537 58.402 116.550 2.799 -1.727 0.991 N14 J6P 23 J6P N19 N3 N 0 1 N N N 3.521 60.727 117.389 3.459 0.003 -1.190 N19 J6P 24 J6P O15 O1 O 0 1 N N N 4.319 57.821 118.753 5.057 -2.089 0.954 O15 J6P 25 J6P CL1 CL1 CL 0 0 N N N 3.269 63.676 109.077 -6.316 0.714 -0.494 CL01 J6P 26 J6P CL2 CL2 CL 0 0 N N N 6.112 62.414 109.534 -5.395 -2.176 -0.025 CL27 J6P 27 J6P H1 H1 H 0 1 N N N 1.405 62.773 110.749 -4.082 2.482 -0.386 H1 J6P 28 J6P H2 H2 H 0 1 N N N 4.160 57.930 113.870 0.308 -1.553 1.733 H2 J6P 29 J6P H3 H3 H 0 1 N N N 5.354 59.255 114.084 0.205 -2.052 0.026 H3 J6P 30 J6P H4 H4 H 0 1 N N N 2.250 57.563 115.658 1.802 0.536 2.225 H4 J6P 31 J6P H5 H5 H 0 1 N N N 0.939 59.567 117.078 3.637 2.010 0.611 H5 J6P 32 J6P H6 H6 H 0 1 N N N 1.506 57.942 117.593 4.044 0.973 2.006 H6 J6P 33 J6P H7 H7 H 0 1 N N N 1.588 60.544 119.374 5.837 1.377 -0.234 H7 J6P 34 J6P H8 H8 H 0 1 N N N 2.308 59.014 119.981 6.336 -0.239 0.355 H8 J6P 35 J6P H9 H9 H 0 1 N N N 4.323 59.965 120.338 6.043 0.633 -2.411 H9 J6P 36 J6P H10 H10 H 0 1 N N N 3.407 61.511 120.307 6.499 -0.994 -1.823 H10 J6P 37 J6P H11 H11 H 0 1 N N N 5.332 60.437 118.199 4.106 -0.473 -3.149 H11 J6P 38 J6P H12 H12 H 0 1 N N N 4.650 62.094 118.324 4.290 -1.792 -1.951 H12 J6P 39 J6P H13 H13 H 0 1 N N N 5.222 60.705 116.308 2.084 -1.542 -1.518 H13 J6P 40 J6P H14 H14 H 0 1 N N N 3.747 61.291 115.467 1.386 0.099 -1.473 H14 J6P 41 J6P H15 H15 H 0 1 N N N -0.100 57.635 114.774 0.829 2.762 2.307 H15 J6P 42 J6P H16 H16 H 0 1 N N N -0.249 58.760 113.382 2.269 3.329 1.428 H16 J6P 43 J6P H17 H17 H 0 1 N N N 1.127 57.609 113.462 0.643 3.739 0.831 H17 J6P 44 J6P H18 H18 H 0 1 N N N -0.192 59.848 116.313 1.767 3.063 -1.099 H18 J6P 45 J6P H19 H19 H 0 1 N N N 0.944 61.172 115.887 2.858 1.666 -0.934 H19 J6P 46 J6P H20 H20 H 0 1 N N N -0.367 60.712 114.748 1.247 1.456 -1.662 H20 J6P 47 J6P H21 H21 H 0 1 N N N 5.732 60.561 111.817 -2.570 -2.239 0.388 H21 J6P 48 J6P H22 H22 H 0 1 N N N 0.467 61.213 112.873 -1.291 2.936 -0.032 H22 J6P 49 J6P H23 H23 H 0 1 N N N 5.353 57.865 116.336 2.540 -2.532 1.468 H23 J6P 50 # # 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 J6P CL1 C02 SING N N 1 J6P CL2 C26 SING N N 2 J6P C02 C26 DOUB Y N 3 J6P C02 C03 SING Y N 4 J6P C26 C25 SING Y N 5 J6P C03 C04 DOUB Y N 6 J6P C25 C24 DOUB Y N 7 J6P C04 C24 SING Y N 8 J6P C04 N05 SING Y N 9 J6P C24 C07 SING Y N 10 J6P N05 C06 SING Y N 11 J6P C07 C06 DOUB Y N 12 J6P C07 C08 SING N N 13 J6P C06 C21 SING N N 14 J6P C22 C21 SING N N 15 J6P C08 C09 SING N N 16 J6P C21 C23 SING N N 17 J6P C21 C10 SING N N 18 J6P C09 C10 SING N N 19 J6P C09 C20 SING N N 20 J6P C09 N14 SING N N 21 J6P C10 C11 SING N N 22 J6P C20 N19 SING N N 23 J6P N14 C13 SING N N 24 J6P C11 C12 SING N N 25 J6P N19 C12 SING N N 26 J6P N19 C18 SING N N 27 J6P C13 C12 SING N N 28 J6P C13 O15 DOUB N N 29 J6P C12 C16 SING N N 30 J6P C18 C17 SING N N 31 J6P C16 C17 SING N N 32 J6P C03 H1 SING N N 33 J6P C08 H2 SING N N 34 J6P C08 H3 SING N N 35 J6P C10 H4 SING N N 36 J6P C11 H5 SING N N 37 J6P C11 H6 SING N N 38 J6P C16 H7 SING N N 39 J6P C16 H8 SING N N 40 J6P C17 H9 SING N N 41 J6P C17 H10 SING N N 42 J6P C18 H11 SING N N 43 J6P C18 H12 SING N N 44 J6P C20 H13 SING N N 45 J6P C20 H14 SING N N 46 J6P C22 H15 SING N N 47 J6P C22 H16 SING N N 48 J6P C22 H17 SING N N 49 J6P C23 H18 SING N N 50 J6P C23 H19 SING N N 51 J6P C23 H20 SING N N 52 J6P C25 H21 SING N N 53 J6P N05 H22 SING N N 54 J6P N14 H23 SING N N 55 # # 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 J6P SMILES ACDLabs 12.01 "c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl" J6P InChI InChI 1.03 "InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1" J6P InChIKey InChI 1.03 GZGGCZADGIBRHT-DQLDELGASA-N J6P SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O" J6P SMILES CACTVS 3.385 "CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O" J6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C" J6P SMILES "OpenEye OEToolkits" 2.0.6 "CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C" # _pdbx_chem_comp_identifier.comp_id J6P _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-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 J6P "Create component" 2018-08-15 RCSB J6P "Initial release" 2019-08-07 RCSB ##