data_N2J # _chem_comp.id N2J _chem_comp.name "N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-30 _chem_comp.pdbx_modified_date 2019-08-23 _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 464.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N2J _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 6OQY _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 N2J C11 C1 C 0 1 N N N 12.999 25.521 13.744 -0.363 1.078 0.830 C11 N2J 1 N2J C12 C2 C 0 1 N N N 13.770 25.563 12.444 0.955 0.377 0.597 C12 N2J 2 N2J C13 C3 C 0 1 N N N 14.871 24.525 12.202 2.245 0.731 1.290 C13 N2J 3 N2J C10 C4 C 0 1 N N R 12.307 26.874 13.859 -1.430 0.123 0.252 C10 N2J 4 N2J C01 C5 C 0 1 N N N 10.008 28.307 11.266 -1.375 -2.615 -2.083 C01 N2J 5 N2J C02 C6 C 0 1 N N N 10.489 27.304 12.038 -1.066 -2.106 -0.899 C02 N2J 6 N2J C03 C7 C 0 1 Y N N 9.495 26.197 12.504 -1.177 -2.940 0.316 C03 N2J 7 N2J C04 C8 C 0 1 Y N N 8.162 26.418 12.928 -2.239 -2.752 1.201 C04 N2J 8 N2J C05 C9 C 0 1 Y N N 7.289 25.390 13.348 -2.337 -3.534 2.333 C05 N2J 9 N2J C06 C10 C 0 1 Y N N 7.709 24.059 13.377 -1.385 -4.503 2.593 C06 N2J 10 N2J C07 C11 C 0 1 Y N N 9.021 23.794 12.972 -0.328 -4.694 1.720 C07 N2J 11 N2J C08 C12 C 0 1 Y N N 9.874 24.834 12.554 -0.222 -3.923 0.581 C08 N2J 12 N2J C09 C13 C 0 1 N N R 12.046 27.343 12.388 -0.601 -0.676 -0.791 C09 N2J 13 N2J C14 C14 C 0 1 N N N 14.489 23.001 12.339 2.933 1.872 0.537 C14 N2J 14 N2J C15 C15 C 0 1 N N N 13.107 22.541 11.740 4.243 2.231 1.240 C15 N2J 15 N2J C16 C16 C 0 1 N N N 12.782 21.008 11.816 4.930 3.372 0.487 C16 N2J 16 N2J C17 C17 C 0 1 N N N 11.414 20.602 12.447 6.241 3.731 1.190 C17 N2J 17 N2J C18 C18 C 0 1 N N N 11.176 19.091 12.636 6.928 4.871 0.437 C18 N2J 18 N2J C19 C19 C 0 1 N N N 13.058 26.422 11.543 0.823 -0.588 -0.295 C19 N2J 19 N2J C20 C20 C 0 1 Y N N 13.253 26.585 10.054 1.924 -1.464 -0.749 C20 N2J 20 N2J C21 C21 C 0 1 Y N N 14.448 27.083 9.507 2.467 -2.413 0.119 C21 N2J 21 N2J C22 C22 C 0 1 Y N N 14.689 27.259 8.130 3.493 -3.228 -0.310 C22 N2J 22 N2J C23 C23 C 0 1 Y N N 13.713 26.939 7.184 3.986 -3.106 -1.597 C23 N2J 23 N2J C24 C24 C 0 1 Y N N 12.503 26.442 7.665 3.452 -2.168 -2.463 C24 N2J 24 N2J C25 C25 C 0 1 Y N N 12.284 26.274 9.055 2.420 -1.351 -2.048 C25 N2J 25 N2J C26 C26 C 0 1 N N S 13.204 27.952 14.571 -2.423 0.947 -0.600 C26 N2J 26 N2J C32 C27 C 0 1 N N N 13.702 28.812 13.385 -1.584 1.332 -1.843 C32 N2J 27 N2J C33 C28 C 0 1 N N N 12.585 28.787 12.352 -0.745 0.069 -2.128 C33 N2J 28 N2J N27 N1 N 0 1 N N N 14.291 27.383 15.438 -2.855 2.145 0.123 N27 N2J 29 N2J N30 N2 N 0 1 N N N 13.811 25.434 17.202 -5.417 1.557 0.567 N30 N2J 30 N2J O29 O1 O 0 1 N N N 15.450 27.241 17.678 -4.517 3.844 0.790 O29 N2J 31 N2J O31 O2 O 0 1 N N N 13.118 27.822 17.558 -4.655 2.750 -1.453 O31 N2J 32 N2J S28 S1 S 0 1 N N N 14.187 27.042 17.048 -4.403 2.708 -0.056 S28 N2J 33 N2J H112 H1 H 0 0 N N N 12.255 24.711 13.722 -0.528 1.230 1.896 H112 N2J 34 N2J H111 H2 H 0 0 N N N 13.684 25.368 14.591 -0.384 2.033 0.304 H111 N2J 35 N2J H132 H4 H 0 0 N N N 15.677 24.727 12.923 2.035 1.046 2.312 H132 N2J 36 N2J H131 H5 H 0 0 N N N 15.247 24.678 11.180 2.900 -0.140 1.306 H131 N2J 37 N2J H101 H6 H 0 0 N N N 11.351 26.773 14.394 -1.917 -0.493 1.008 H101 N2J 38 N2J H011 H7 H 0 0 N N N 8.964 28.323 10.991 -1.808 -3.602 -2.150 H011 N2J 39 N2J H012 H8 H 0 0 N N N 10.669 29.091 10.925 -1.193 -2.043 -2.981 H012 N2J 40 N2J H041 H9 H 0 0 N N N 7.791 27.432 12.930 -2.984 -1.995 0.999 H041 N2J 41 N2J H051 H10 H 0 0 N N N 6.282 25.637 13.651 -3.159 -3.389 3.018 H051 N2J 42 N2J H061 H11 H 0 0 N N N 7.049 23.267 13.699 -1.466 -5.112 3.481 H061 N2J 43 N2J H071 H12 H 0 0 N N N 9.385 22.777 12.980 0.413 -5.452 1.929 H071 N2J 44 N2J H081 H13 H 0 0 N N N 10.879 24.576 12.253 0.600 -4.077 -0.102 H081 N2J 45 N2J H141 H14 H 0 0 N N N 14.480 22.759 13.412 3.143 1.557 -0.486 H141 N2J 46 N2J H142 H15 H 0 0 N N N 15.276 22.418 11.838 2.278 2.743 0.521 H142 N2J 47 N2J H152 H16 H 0 0 N N N 13.089 22.833 10.680 4.032 2.545 2.262 H152 N2J 48 N2J H151 H17 H 0 0 N N N 12.314 23.077 12.282 4.898 1.359 1.256 H151 N2J 49 N2J H161 H18 H 0 0 N N N 12.804 20.613 10.789 5.141 3.057 -0.535 H161 N2J 50 N2J H162 H19 H 0 0 N N N 13.575 20.530 12.409 4.276 4.243 0.471 H162 N2J 51 N2J H172 H20 H 0 0 N N N 11.345 21.079 13.436 6.030 4.045 2.212 H172 N2J 52 N2J H171 H21 H 0 0 N N N 10.616 20.989 11.797 6.895 2.859 1.206 H171 N2J 53 N2J H181 H22 H 0 0 N N N 10.185 18.929 13.086 7.139 4.557 -0.585 H181 N2J 54 N2J H183 H23 H 0 0 N N N 11.222 18.588 11.659 6.273 5.743 0.421 H183 N2J 55 N2J H182 H24 H 0 0 N N N 11.951 18.678 13.298 7.861 5.127 0.938 H182 N2J 56 N2J H211 H26 H 0 0 N N N 15.239 27.350 10.192 2.084 -2.509 1.124 H211 N2J 57 N2J H221 H27 H 0 0 N N N 15.642 27.647 7.802 3.915 -3.963 0.360 H221 N2J 58 N2J H231 H28 H 0 0 N N N 13.888 27.071 6.126 4.793 -3.743 -1.927 H231 N2J 59 N2J H241 H29 H 0 0 N N N 11.720 26.181 6.968 3.840 -2.078 -3.466 H241 N2J 60 N2J H251 H30 H 0 0 N N N 11.328 25.888 9.376 2.004 -0.619 -2.724 H251 N2J 61 N2J H261 H31 H 0 0 N N N 12.548 28.577 15.194 -3.282 0.340 -0.886 H261 N2J 62 N2J H321 H32 H 0 0 N N N 14.623 28.384 12.963 -2.235 1.547 -2.691 H321 N2J 63 N2J H322 H33 H 0 0 N N N 13.895 29.844 13.715 -0.949 2.191 -1.624 H322 N2J 64 N2J H331 H34 H 0 0 N N N 12.976 29.030 11.353 0.236 0.372 -2.494 H331 N2J 65 N2J H332 H35 H 0 0 N N N 11.794 29.503 12.620 -1.236 -0.571 -2.861 H332 N2J 66 N2J H271 H36 H 0 0 N N N 14.542 26.517 15.005 -2.235 2.610 0.707 H271 N2J 67 N2J H302 H37 H 0 0 N N N 13.741 25.199 18.171 -5.052 0.740 0.943 H302 N2J 68 N2J H301 H38 H 0 0 N N N 12.937 25.251 16.751 -6.377 1.699 0.557 H301 N2J 69 # # 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 N2J C23 C24 DOUB Y N 1 N2J C23 C22 SING Y N 2 N2J C24 C25 SING Y N 3 N2J C22 C21 DOUB Y N 4 N2J C25 C20 DOUB Y N 5 N2J C21 C20 SING Y N 6 N2J C20 C19 SING N N 7 N2J C01 C02 DOUB N N 8 N2J C19 C09 SING N N 9 N2J C19 C12 DOUB N N 10 N2J C15 C16 SING N N 11 N2J C15 C14 SING N N 12 N2J C16 C17 SING N N 13 N2J C02 C09 SING N N 14 N2J C02 C03 SING N N 15 N2J C13 C14 SING N N 16 N2J C13 C12 SING N N 17 N2J C33 C09 SING N N 18 N2J C33 C32 SING N N 19 N2J C09 C10 SING N N 20 N2J C12 C11 SING N N 21 N2J C17 C18 SING N N 22 N2J C03 C08 DOUB Y N 23 N2J C03 C04 SING Y N 24 N2J C08 C07 SING Y N 25 N2J C04 C05 DOUB Y N 26 N2J C07 C06 DOUB Y N 27 N2J C05 C06 SING Y N 28 N2J C32 C26 SING N N 29 N2J C11 C10 SING N N 30 N2J C10 C26 SING N N 31 N2J C26 N27 SING N N 32 N2J N27 S28 SING N N 33 N2J S28 N30 SING N N 34 N2J S28 O31 DOUB N N 35 N2J S28 O29 DOUB N N 36 N2J C11 H112 SING N N 37 N2J C11 H111 SING N N 38 N2J C13 H132 SING N N 39 N2J C13 H131 SING N N 40 N2J C10 H101 SING N N 41 N2J C01 H011 SING N N 42 N2J C01 H012 SING N N 43 N2J C04 H041 SING N N 44 N2J C05 H051 SING N N 45 N2J C06 H061 SING N N 46 N2J C07 H071 SING N N 47 N2J C08 H081 SING N N 48 N2J C14 H141 SING N N 49 N2J C14 H142 SING N N 50 N2J C15 H152 SING N N 51 N2J C15 H151 SING N N 52 N2J C16 H161 SING N N 53 N2J C16 H162 SING N N 54 N2J C17 H172 SING N N 55 N2J C17 H171 SING N N 56 N2J C18 H181 SING N N 57 N2J C18 H183 SING N N 58 N2J C18 H182 SING N N 59 N2J C21 H211 SING N N 60 N2J C22 H221 SING N N 61 N2J C23 H231 SING N N 62 N2J C24 H241 SING N N 63 N2J C25 H251 SING N N 64 N2J C26 H261 SING N N 65 N2J C32 H321 SING N N 66 N2J C32 H322 SING N N 67 N2J C33 H331 SING N N 68 N2J C33 H332 SING N N 69 N2J N27 H271 SING N N 70 N2J N30 H302 SING N N 71 N2J N30 H301 SING N N 72 # # 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 N2J SMILES ACDLabs 12.01 "C3C1C(NS(N)(=O)=O)CCC1(\C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4" N2J InChI InChI 1.03 "InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1" N2J InChIKey InChI 1.03 COQCBADNBTZWQG-NSVAZKTRSA-N N2J SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4" N2J SMILES CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4" N2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4" N2J SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4" # # 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 N2J "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide" N2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-6-phenyl-6~{a}-(1-phenylethenyl)-3-(sulfamoylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pentalene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N2J "Create component" 2019-04-30 RCSB N2J "Other modification" 2019-05-03 RCSB N2J "Initial release" 2019-08-28 RCSB ##