data_JV2 # _chem_comp.id JV2 _chem_comp.name "1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2019-11-22 _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 496.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JV2 _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 6R8O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 JV2 C1 C1 C 0 1 N N N 0.673 -2.663 -27.727 7.431 3.978 -0.566 C1 JV2 1 JV2 C3 C2 C 0 1 Y N N 1.787 -3.627 -25.571 6.228 1.654 0.426 C3 JV2 2 JV2 C4 C3 C 0 1 Y N N 3.127 -3.414 -25.199 6.381 2.348 1.620 C4 JV2 3 JV2 C5 C4 C 0 1 Y N N 3.452 -3.014 -23.906 5.951 1.784 2.805 C5 JV2 4 JV2 C6 C5 C 0 1 Y N N 2.430 -2.857 -22.967 5.370 0.529 2.805 C6 JV2 5 JV2 C7 C6 C 0 1 Y N N 1.109 -3.073 -23.336 5.217 -0.165 1.618 C7 JV2 6 JV2 C8 C7 C 0 1 Y N N 0.741 -3.426 -24.625 5.644 0.393 0.430 C8 JV2 7 JV2 C11 C8 C 0 1 N N N -1.414 -5.491 -23.592 6.191 -2.499 -1.753 C11 JV2 8 JV2 C12 C9 C 0 1 N N N -2.269 -4.259 -23.221 4.896 -2.685 -0.925 C12 JV2 9 JV2 N13 N1 N 0 1 N N N -1.698 -3.164 -24.003 4.367 -1.322 -0.740 N13 JV2 10 JV2 C16 C10 C 0 1 N N N -1.374 -0.830 -24.704 2.041 -2.093 -0.401 C16 JV2 11 JV2 C18 C11 C 0 1 N N N -3.220 0.606 -25.213 -0.356 -2.282 -0.009 C18 JV2 12 JV2 C21 C12 C 0 1 N N N -5.129 2.107 -25.556 -2.744 -2.587 0.373 C21 JV2 13 JV2 C23 C13 C 0 1 Y N N -6.992 3.584 -24.694 -4.709 -1.258 -0.421 C23 JV2 14 JV2 C24 C14 C 0 1 Y N N -8.037 3.864 -23.812 -5.823 -0.472 -0.184 C24 JV2 15 JV2 C27 C15 C 0 1 N N R -10.120 4.534 -21.929 -8.016 1.281 0.284 C27 JV2 16 JV2 C30 C16 C 0 1 Y N N -7.518 1.855 -22.585 -5.424 -0.641 2.180 C30 JV2 17 JV2 C31 C17 C 0 1 Y N N -6.493 1.585 -23.481 -4.312 -1.421 1.937 C31 JV2 18 JV2 C32 C18 C 0 1 N N S -9.401 5.632 -21.133 -7.277 2.559 -0.107 C32 JV2 19 JV2 C35 C19 C 0 1 N N N -8.085 6.032 -21.801 -5.895 2.218 -0.667 C35 JV2 20 JV2 S2 S1 S 0 1 N N N 1.400 -4.154 -27.208 6.768 2.373 -1.089 S2 JV2 21 JV2 C9 C20 C 0 1 N N R -0.737 -3.690 -24.973 5.476 -0.365 -0.862 C9 JV2 22 JV2 C10 C21 C 0 1 N N N -1.007 -5.200 -25.034 6.753 -1.179 -1.162 C10 JV2 23 JV2 C14 C22 C 0 1 N N N -2.053 -1.883 -23.827 3.079 -1.005 -0.501 C14 JV2 24 JV2 O15 O1 O 0 1 N N N -2.880 -1.623 -22.958 2.755 0.156 -0.366 O15 JV2 25 JV2 N17 N2 N 0 1 N N N -2.104 0.391 -24.502 0.730 -1.494 -0.138 N17 JV2 26 JV2 O19 O2 O 0 1 N N N -3.574 -0.170 -26.117 -0.248 -3.488 -0.111 O19 JV2 27 JV2 N20 N3 N 0 1 N N N -3.912 1.711 -24.890 -1.563 -1.731 0.233 N20 JV2 28 JV2 C22 C23 C 0 1 Y N N -6.218 2.445 -24.540 -3.956 -1.731 0.637 C22 JV2 29 JV2 C25 C24 C 0 1 N N R -8.836 5.148 -23.982 -6.616 0.051 -1.357 C25 JV2 30 JV2 C26 C25 C 0 1 N N N -10.243 4.946 -23.402 -8.059 0.325 -0.916 C26 JV2 31 JV2 N28 N4 N 0 1 N N N -9.355 3.273 -21.856 -7.323 0.605 1.385 N28 JV2 32 JV2 C29 C26 C 0 1 Y N N -8.293 3.013 -22.748 -6.187 -0.166 1.118 C29 JV2 33 JV2 O34 O3 O 0 1 N N N -10.267 6.778 -21.042 -8.031 3.257 -1.100 O34 JV2 34 JV2 O36 O4 O 0 1 N N N -8.258 6.240 -23.212 -6.031 1.301 -1.757 O36 JV2 35 JV2 H1 H1 H 0 1 N N N 0.339 -2.761 -28.771 8.248 3.822 0.139 H1 JV2 36 JV2 H2 H2 H 0 1 N N N -0.191 -2.434 -27.086 7.800 4.520 -1.436 H2 JV2 37 JV2 H3 H3 H 0 1 N N N 1.410 -1.850 -27.653 6.643 4.557 -0.085 H3 JV2 38 JV2 H4 H4 H 0 1 N N N 3.913 -3.563 -25.925 6.835 3.328 1.621 H4 JV2 39 JV2 H5 H5 H 0 1 N N N 4.480 -2.828 -23.633 6.070 2.323 3.733 H5 JV2 40 JV2 H6 H6 H 0 1 N N N 2.667 -2.568 -21.954 5.036 0.090 3.733 H6 JV2 41 JV2 H7 H7 H 0 1 N N N 0.337 -2.962 -22.589 4.762 -1.145 1.622 H7 JV2 42 JV2 H8 H8 H 0 1 N N N -2.004 -6.417 -23.526 6.883 -3.326 -1.589 H8 JV2 43 JV2 H9 H9 H 0 1 N N N -0.532 -5.572 -22.940 5.964 -2.388 -2.814 H9 JV2 44 JV2 H10 H10 H 0 1 N N N -2.196 -4.046 -22.144 4.180 -3.299 -1.472 H10 JV2 45 JV2 H11 H11 H 0 1 N N N -3.323 -4.422 -23.492 5.124 -3.139 0.040 H11 JV2 46 JV2 H12 H12 H 0 1 N N N -1.417 -1.129 -25.762 2.006 -2.648 -1.338 H12 JV2 47 JV2 H13 H13 H 0 1 N N N -0.324 -0.701 -24.402 2.301 -2.769 0.413 H13 JV2 48 JV2 H14 H14 H 0 1 N N N -4.928 2.992 -26.178 -2.892 -3.154 -0.546 H14 JV2 49 JV2 H15 H15 H 0 1 N N N -5.476 1.281 -26.195 -2.597 -3.275 1.205 H15 JV2 50 JV2 H16 H16 H 0 1 N N N -6.784 4.264 -25.507 -4.431 -1.506 -1.434 H16 JV2 51 JV2 H17 H17 H 0 1 N N N -11.127 4.386 -21.511 -9.033 1.528 0.591 H17 JV2 52 JV2 H18 H18 H 0 1 N N N -7.718 1.178 -21.768 -5.702 -0.398 3.195 H18 JV2 53 JV2 H19 H19 H 0 1 N N N -5.899 0.692 -23.354 -3.720 -1.789 2.761 H19 JV2 54 JV2 H20 H20 H 0 1 N N N -9.182 5.248 -20.126 -7.162 3.193 0.772 H20 JV2 55 JV2 H21 H21 H 0 1 N N N -7.346 5.232 -21.645 -5.411 3.130 -1.018 H21 JV2 56 JV2 H22 H22 H 0 1 N N N -7.720 6.963 -21.344 -5.288 1.764 0.116 H22 JV2 57 JV2 H23 H23 H 0 1 N N N -0.943 -3.258 -25.964 5.278 0.331 -1.677 H23 JV2 58 JV2 H24 H24 H 0 1 N N N -1.820 -5.435 -25.737 7.311 -1.373 -0.246 H24 JV2 59 JV2 H25 H25 H 0 1 N N N -0.103 -5.759 -25.318 7.376 -0.664 -1.893 H25 JV2 60 JV2 H26 H26 H 0 1 N N N -1.784 1.070 -23.841 0.644 -0.532 -0.057 H26 JV2 61 JV2 H27 H27 H 0 1 N N N -3.566 2.288 -24.150 -1.649 -0.768 0.314 H27 JV2 62 JV2 H28 H28 H 0 1 N N N -8.905 5.411 -25.048 -6.602 -0.670 -2.175 H28 JV2 63 JV2 H29 H29 H 0 1 N N N -10.811 5.885 -23.476 -8.539 -0.610 -0.625 H29 JV2 64 JV2 H30 H30 H 0 1 N N N -10.764 4.157 -23.964 -8.613 0.785 -1.734 H30 JV2 65 JV2 H31 H31 H 0 1 N N N -10.016 2.532 -21.978 -7.650 0.693 2.294 H31 JV2 66 JV2 H32 H32 H 0 1 N N N -9.833 7.465 -20.551 -7.622 4.081 -1.397 H32 JV2 67 # # 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 JV2 C1 S2 SING N N 1 JV2 S2 C3 SING N N 2 JV2 O19 C18 DOUB N N 3 JV2 C3 C4 DOUB Y N 4 JV2 C3 C8 SING Y N 5 JV2 C21 N20 SING N N 6 JV2 C21 C22 SING N N 7 JV2 C18 N20 SING N N 8 JV2 C18 N17 SING N N 9 JV2 C4 C5 SING Y N 10 JV2 C10 C9 SING N N 11 JV2 C10 C11 SING N N 12 JV2 C9 C8 SING N N 13 JV2 C9 N13 SING N N 14 JV2 C16 N17 SING N N 15 JV2 C16 C14 SING N N 16 JV2 C23 C22 DOUB Y N 17 JV2 C23 C24 SING Y N 18 JV2 C8 C7 DOUB Y N 19 JV2 C22 C31 SING Y N 20 JV2 N13 C14 SING N N 21 JV2 N13 C12 SING N N 22 JV2 C25 C24 SING N N 23 JV2 C25 C26 SING N N 24 JV2 C25 O36 SING N N 25 JV2 C5 C6 DOUB Y N 26 JV2 C14 O15 DOUB N N 27 JV2 C24 C29 DOUB Y N 28 JV2 C11 C12 SING N N 29 JV2 C31 C30 DOUB Y N 30 JV2 C26 C27 SING N N 31 JV2 C7 C6 SING Y N 32 JV2 O36 C35 SING N N 33 JV2 C29 C30 SING Y N 34 JV2 C29 N28 SING N N 35 JV2 C27 N28 SING N N 36 JV2 C27 C32 SING N N 37 JV2 C35 C32 SING N N 38 JV2 C32 O34 SING N N 39 JV2 C1 H1 SING N N 40 JV2 C1 H2 SING N N 41 JV2 C1 H3 SING N N 42 JV2 C4 H4 SING N N 43 JV2 C5 H5 SING N N 44 JV2 C6 H6 SING N N 45 JV2 C7 H7 SING N N 46 JV2 C11 H8 SING N N 47 JV2 C11 H9 SING N N 48 JV2 C12 H10 SING N N 49 JV2 C12 H11 SING N N 50 JV2 C16 H12 SING N N 51 JV2 C16 H13 SING N N 52 JV2 C21 H14 SING N N 53 JV2 C21 H15 SING N N 54 JV2 C23 H16 SING N N 55 JV2 C27 H17 SING N N 56 JV2 C30 H18 SING N N 57 JV2 C31 H19 SING N N 58 JV2 C32 H20 SING N N 59 JV2 C35 H21 SING N N 60 JV2 C35 H22 SING N N 61 JV2 C9 H23 SING N N 62 JV2 C10 H24 SING N N 63 JV2 C10 H25 SING N N 64 JV2 N17 H26 SING N N 65 JV2 N20 H27 SING N N 66 JV2 C25 H28 SING N N 67 JV2 C26 H29 SING N N 68 JV2 C26 H30 SING N N 69 JV2 N28 H31 SING N N 70 JV2 O34 H32 SING N N 71 # # 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 JV2 InChI InChI 1.03 "InChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21-,22-,23-/m1/s1" JV2 InChIKey InChI 1.03 BICVGZIZTMOLHN-SSGKUCQKSA-N JV2 SMILES_CANONICAL CACTVS 3.385 "CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3" JV2 SMILES CACTVS 3.385 "CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3" JV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[C@H]5C[C@@H](N4)[C@@H](CO5)O" JV2 SMILES "OpenEye OEToolkits" 2.0.7 "CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC(N4)C(CO5)O" # _pdbx_chem_comp_identifier.comp_id JV2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JV2 "Create component" 2019-04-02 PDBE JV2 "Initial release" 2019-11-27 RCSB ##