data_HUX # _chem_comp.id HUX _chem_comp.name "3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 298.810 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1E66 _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 HUX CL1 CL1 CL 0 0 N N N 7.560 70.996 69.959 -0.415 0.761 5.395 CL1 HUX 1 HUX C1 C1 C 0 1 Y N N 6.378 70.635 68.845 -0.031 0.217 3.792 C1 HUX 2 HUX N1 N1 N 0 1 Y N N 5.960 69.581 65.309 -1.524 0.048 0.500 N1 HUX 3 HUX C3 C3 C 0 1 Y N N 5.569 69.950 66.666 -0.646 -0.077 1.497 C3 HUX 4 HUX C4 C4 C 0 1 Y N N 4.975 69.198 64.470 -1.265 -0.356 -0.730 C4 HUX 5 HUX N2 N2 N 0 1 N N N 1.886 69.430 66.469 2.139 -1.680 -0.354 N2 HUX 6 HUX C14 C14 C 0 1 Y N N 3.228 69.512 66.146 0.915 -1.100 -0.061 C14 HUX 7 HUX C2 C2 C 0 1 Y N N 6.670 70.277 67.434 -0.951 0.361 2.797 C2 HUX 8 HUX C17 C17 C 0 1 Y N N 4.934 70.630 69.274 1.212 -0.360 3.543 C17 HUX 9 HUX C15 C15 C 0 1 Y N N 4.248 69.912 67.043 0.618 -0.663 1.248 C15 HUX 10 HUX C5 C5 C 0 1 N N N 5.519 68.784 62.997 -2.349 -0.160 -1.760 C5 HUX 11 HUX C13 C13 C 0 1 Y N N 3.623 69.110 64.752 -0.050 -0.935 -1.050 C13 HUX 12 HUX C6 C6 C 0 1 N N S 4.527 67.880 62.246 -1.768 -0.246 -3.171 C6 HUX 13 HUX C7 C7 C 0 1 N N N 4.282 66.405 62.996 -0.872 0.927 -3.428 C7 HUX 14 HUX C12 C12 C 0 1 N N N 3.171 68.555 62.217 -0.978 -1.555 -3.282 C12 HUX 15 HUX C8 C8 C 0 1 N N N 3.305 66.089 63.849 0.421 0.876 -3.405 C8 HUX 16 HUX C9 C9 C 0 1 N N N 2.303 67.180 64.150 1.200 -0.376 -3.126 C9 HUX 17 HUX C18 C18 C 0 1 N N N 3.279 64.636 64.466 1.187 2.145 -3.679 C18 HUX 18 HUX C11 C11 C 0 1 N N S 2.621 68.602 63.709 0.290 -1.404 -2.439 C11 HUX 19 HUX C10 C10 C 0 1 N N N 4.394 63.619 64.131 1.434 2.886 -2.363 C10 HUX 20 HUX C16 C16 C 0 1 Y N N 3.913 70.303 68.461 1.541 -0.797 2.295 C16 HUX 21 HUX HN21 1HN2 H 0 0 N N N 1.151 69.141 65.822 2.804 -1.790 0.343 HN21 HUX 22 HUX HN22 2HN2 H 0 0 N N N 1.614 70.341 66.838 2.332 -1.976 -1.258 HN22 HUX 23 HUX HC2 HC2 H 0 1 N N N 7.671 70.254 66.971 -1.910 0.810 3.006 HC2 HUX 24 HUX H17 H17 H 0 1 N N N 4.588 70.892 70.288 1.923 -0.463 4.349 H17 HUX 25 HUX HC51 1HC5 H 0 0 N N N 5.779 69.685 62.394 -2.807 0.819 -1.619 HC51 HUX 26 HUX HC52 2HC5 H 0 0 N N N 6.528 68.313 63.056 -3.109 -0.932 -1.636 HC52 HUX 27 HUX HC6 HC6 H 0 1 N N N 4.964 67.712 61.234 -2.580 -0.249 -3.898 HC6 HUX 28 HUX HC7 HC7 H 0 1 N N N 4.869 65.475 62.913 -1.336 1.877 -3.646 HC7 HUX 29 HUX H121 1H12 H 0 0 N N N 3.197 69.559 61.733 -1.578 -2.382 -2.903 H121 HUX 30 HUX H122 2H12 H 0 0 N N N 2.460 68.068 61.508 -0.711 -1.738 -4.323 H122 HUX 31 HUX HC91 1HC9 H 0 0 N N N 1.311 66.885 63.734 1.580 -0.793 -4.058 HC91 HUX 32 HUX HC92 2HC9 H 0 0 N N N 2.086 67.180 65.243 2.036 -0.136 -2.469 HC92 HUX 33 HUX H181 1H18 H 0 0 N N N 3.213 64.729 65.575 0.611 2.780 -4.351 H181 HUX 34 HUX H182 2H18 H 0 0 N N N 2.296 64.170 64.219 2.143 1.899 -4.141 H182 HUX 35 HUX H11 H11 H 0 1 N N N 1.750 69.298 63.673 0.805 -2.363 -2.383 H11 HUX 36 HUX H101 1H10 H 0 0 N N N 4.375 62.592 64.566 1.988 3.803 -2.561 H101 HUX 37 HUX H102 2H10 H 0 0 N N N 4.459 63.525 63.021 0.478 3.132 -1.900 H102 HUX 38 HUX H103 3H10 H 0 0 N N N 5.376 64.085 64.377 2.011 2.251 -1.691 H103 HUX 39 HUX H16 H16 H 0 1 N N N 2.906 70.350 68.910 2.507 -1.243 2.113 H16 HUX 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 HUX CL1 C1 SING N N 1 HUX C1 C2 DOUB Y N 2 HUX C1 C17 SING Y N 3 HUX N1 C3 DOUB Y N 4 HUX N1 C4 SING Y N 5 HUX C3 C2 SING Y N 6 HUX C3 C15 SING Y N 7 HUX C4 C5 SING N N 8 HUX C4 C13 DOUB Y N 9 HUX N2 C14 SING N N 10 HUX N2 HN21 SING N N 11 HUX N2 HN22 SING N N 12 HUX C14 C15 DOUB Y N 13 HUX C14 C13 SING Y N 14 HUX C2 HC2 SING N N 15 HUX C17 C16 DOUB Y N 16 HUX C17 H17 SING N N 17 HUX C15 C16 SING Y N 18 HUX C5 C6 SING N N 19 HUX C5 HC51 SING N N 20 HUX C5 HC52 SING N N 21 HUX C13 C11 SING N N 22 HUX C6 C7 SING N N 23 HUX C6 C12 SING N N 24 HUX C6 HC6 SING N N 25 HUX C7 C8 DOUB N N 26 HUX C7 HC7 SING N N 27 HUX C12 C11 SING N N 28 HUX C12 H121 SING N N 29 HUX C12 H122 SING N N 30 HUX C8 C9 SING N N 31 HUX C8 C18 SING N N 32 HUX C9 C11 SING N N 33 HUX C9 HC91 SING N N 34 HUX C9 HC92 SING N N 35 HUX C18 C10 SING N N 36 HUX C18 H181 SING N N 37 HUX C18 H182 SING N N 38 HUX C11 H11 SING N N 39 HUX C10 H101 SING N N 40 HUX C10 H102 SING N N 41 HUX C10 H103 SING N N 42 HUX C16 H16 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 HUX SMILES ACDLabs 10.04 "Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CC" HUX SMILES_CANONICAL CACTVS 3.341 "CCC1=C[C@H]2C[C@@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2" HUX SMILES CACTVS 3.341 "CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4nc3C2" HUX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4n3)Cl)N)[C@@H](C2)C1" HUX SMILES "OpenEye OEToolkits" 1.5.0 "CCC1=CC2Cc3c(c(c4ccc(cc4n3)Cl)N)C(C2)C1" HUX InChI InChI 1.03 "InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1" HUX InChIKey InChI 1.03 QTPHSDHUHXUYFE-NWDGAFQWSA-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 HUX "SYSTEMATIC NAME" ACDLabs 10.04 "(7S,11S)-3-chloro-9-ethyl-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-12-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUX "Create component" 2000-08-09 EBI HUX "Modify descriptor" 2011-06-04 RCSB #