data_RAZ # _chem_comp.id RAZ _chem_comp.name "(1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4R)-7-AZABISABOLENE; R-AZABISABOLENE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-03-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 208.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RAZ _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 ? _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 RAZ C01 C01 C 0 1 N N S -21.646 109.050 16.696 -1.388 -0.403 0.235 C01 RAZ 1 RAZ C02 C02 C 0 1 N N N -20.352 109.906 17.062 -2.515 -1.299 -0.284 C02 RAZ 2 RAZ C03 C03 C 0 1 N N N -22.644 109.143 17.918 -1.520 0.974 -0.429 C03 RAZ 3 RAZ C05 C05 C 0 1 N N N -20.708 111.420 17.264 -3.832 -0.588 -0.179 C05 RAZ 4 RAZ C07 C07 C 0 1 N N N -22.968 110.629 18.175 -2.797 1.640 0.087 C07 RAZ 5 RAZ N08 N08 N 1 1 N N N -21.353 107.587 16.338 -0.088 -0.995 -0.108 N08 RAZ 6 RAZ C09 C09 C 0 1 N N N -18.743 108.576 13.718 3.446 0.042 0.709 C09 RAZ 7 RAZ C10 C10 C 0 1 N N N -20.121 108.227 14.196 2.343 -0.767 0.075 C10 RAZ 8 RAZ C11 C11 C 0 1 N N N -20.152 107.401 15.508 0.987 -0.207 0.509 C11 RAZ 9 RAZ C14 C14 C 0 1 N N N -18.150 109.773 13.609 4.407 0.533 -0.034 C14 RAZ 10 RAZ C17 C17 C 0 1 N N N -18.746 111.124 13.961 4.542 0.105 -1.472 C17 RAZ 11 RAZ C18 C18 C 0 1 N N N -16.743 109.842 13.076 5.377 1.527 0.551 C18 RAZ 12 RAZ C19 C19 C 0 1 N N N -21.184 106.682 17.474 -0.032 -2.375 0.390 C19 RAZ 13 RAZ C31 C31 C 0 1 N N N -22.111 111.663 17.870 -3.955 0.691 -0.022 C31 RAZ 14 RAZ C32 C32 C 0 1 N N N -22.487 113.090 18.101 -5.347 1.263 0.056 C32 RAZ 15 RAZ H01 H01 H 0 1 N N N -22.093 109.481 15.770 -1.472 -0.298 1.316 H01 RAZ 16 RAZ H021 1H02 H 0 0 N N N -19.546 109.773 16.304 -2.323 -1.553 -1.327 H021 RAZ 17 RAZ H022 2H02 H 0 0 N N N -19.823 109.488 17.950 -2.550 -2.214 0.308 H022 RAZ 18 RAZ H031 1H03 H 0 0 N N N -22.256 108.627 18.827 -0.657 1.588 -0.172 H031 RAZ 19 RAZ H032 2H03 H 0 0 N N N -23.560 108.525 17.770 -1.579 0.855 -1.511 H032 RAZ 20 RAZ H05 H05 H 0 1 N N N -20.027 112.247 17.001 -4.733 -1.180 -0.238 H05 RAZ 21 RAZ H071 1H07 H 0 0 N N N -23.230 110.727 19.255 -2.660 1.925 1.130 H071 RAZ 22 RAZ H072 2H07 H 0 0 N N N -23.938 110.846 17.670 -3.004 2.531 -0.505 H072 RAZ 23 RAZ H08 H08 H 0 1 N N N -22.202 107.348 15.826 0.027 -0.994 -1.111 H08 RAZ 24 RAZ H09 H09 H 0 1 N N N -18.029 107.805 13.383 3.444 0.216 1.775 H09 RAZ 25 RAZ H101 1H10 H 0 0 N N N -20.691 107.704 13.393 2.429 -0.711 -1.010 H101 RAZ 26 RAZ H102 2H10 H 0 0 N N N -20.741 109.148 14.301 2.425 -1.806 0.394 H102 RAZ 27 RAZ H111 1H11 H 0 0 N N N -20.005 106.319 15.283 0.904 0.833 0.191 H111 RAZ 28 RAZ H112 2H11 H 0 0 N N N -19.235 107.602 16.110 0.901 -0.262 1.594 H112 RAZ 29 RAZ H171 1H17 H 0 0 N N N -19.087 111.044 15.020 3.820 -0.684 -1.686 H171 RAZ 30 RAZ H172 2H17 H 0 0 N N N -18.253 112.120 13.870 4.352 0.957 -2.124 H172 RAZ 31 RAZ H173 3H17 H 0 0 N N N -19.699 111.199 13.388 5.551 -0.268 -1.647 H173 RAZ 32 RAZ H181 1H18 H 0 0 N N N -16.708 109.332 12.085 6.227 0.996 0.979 H181 RAZ 33 RAZ H182 2H18 H 0 0 N N N -16.250 110.838 12.985 5.726 2.199 -0.233 H182 RAZ 34 RAZ H183 3H18 H 0 0 N N N -16.093 109.173 13.687 4.880 2.105 1.330 H183 RAZ 35 RAZ H191 1H19 H 0 0 N N N -22.074 106.740 18.144 0.933 -2.814 0.136 H191 RAZ 36 RAZ H192 2H19 H 0 0 N N N -20.971 105.619 17.214 -0.157 -2.376 1.473 H192 RAZ 37 RAZ H193 3H19 H 0 0 N N N -20.395 107.073 18.159 -0.830 -2.960 -0.068 H193 RAZ 38 RAZ H321 1H32 H 0 0 N N N -22.379 113.668 17.154 -6.076 0.458 -0.038 H321 RAZ 39 RAZ H322 2H32 H 0 0 N N N -23.498 113.265 18.538 -5.481 1.764 1.015 H322 RAZ 40 RAZ H323 3H32 H 0 0 N N N -21.712 113.588 18.729 -5.491 1.980 -0.752 H323 RAZ 41 # # 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 RAZ C01 C02 SING N N 1 RAZ C01 C03 SING N N 2 RAZ C01 N08 SING N N 3 RAZ C01 H01 SING N N 4 RAZ C02 C05 SING N N 5 RAZ C02 H021 SING N N 6 RAZ C02 H022 SING N N 7 RAZ C03 C07 SING N N 8 RAZ C03 H031 SING N N 9 RAZ C03 H032 SING N N 10 RAZ C05 C31 DOUB N N 11 RAZ C05 H05 SING N N 12 RAZ C07 C31 SING N N 13 RAZ C07 H071 SING N N 14 RAZ C07 H072 SING N N 15 RAZ N08 C11 SING N N 16 RAZ N08 C19 SING N N 17 RAZ N08 H08 SING N N 18 RAZ C09 C10 SING N N 19 RAZ C09 C14 DOUB N N 20 RAZ C09 H09 SING N N 21 RAZ C10 C11 SING N N 22 RAZ C10 H101 SING N N 23 RAZ C10 H102 SING N N 24 RAZ C11 H111 SING N N 25 RAZ C11 H112 SING N N 26 RAZ C14 C17 SING N N 27 RAZ C14 C18 SING N N 28 RAZ C17 H171 SING N N 29 RAZ C17 H172 SING N N 30 RAZ C17 H173 SING N N 31 RAZ C18 H181 SING N N 32 RAZ C18 H182 SING N N 33 RAZ C18 H183 SING N N 34 RAZ C19 H191 SING N N 35 RAZ C19 H192 SING N N 36 RAZ C19 H193 SING N N 37 RAZ C31 C32 SING N N 38 RAZ C32 H321 SING N N 39 RAZ C32 H322 SING N N 40 RAZ C32 H323 SING N N 41 # # 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 RAZ SMILES ACDLabs 10.04 "C1=C(C)CCC([NH+](C)CC\C=C(/C)C)C1" RAZ InChI InChI 1.03 "InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m1/s1" RAZ InChIKey InChI 1.03 GGPFTSMJRHEOJG-CQSZACIVSA-O RAZ SMILES_CANONICAL CACTVS 3.385 "C[NH+](CCC=C(C)C)[C@H]1CCC(=CC1)C" RAZ SMILES CACTVS 3.385 "C[NH+](CCC=C(C)C)[CH]1CCC(=CC1)C" RAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC1=CC[C@H](CC1)[NH+](C)CCC=C(C)C" RAZ SMILES "OpenEye OEToolkits" 1.7.5 "CC1=CCC(CC1)[NH+](C)CCC=C(C)C" # # 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 RAZ "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium" RAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(R)-methyl-[(1S)-4-methyl-1-cyclohex-3-enyl]-(4-methylpent-3-enyl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RAZ "Create component" 2005-03-04 RCSB RAZ "Modify descriptor" 2011-06-04 RCSB RAZ "Modify descriptor" 2012-01-05 RCSB RAZ "Modify coordinates" 2012-01-05 RCSB RAZ "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RAZ "(4R)-7-AZABISABOLENE" ? ? 2 RAZ R-AZABISABOLENE ? ? ##