data_40V # _chem_comp.id 40V _chem_comp.name "N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-08 _chem_comp.pdbx_modified_date 2015-07-02 _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 504.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40V _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 4XII _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 40V C10 C1 C 0 1 Y N N 2.193 -10.268 -14.341 -2.963 -0.130 -0.859 C10 40V 1 40V C13 C2 C 0 1 Y N N 1.576 -10.928 -16.854 -4.680 1.355 -0.021 C13 40V 2 40V C15 C3 C 0 1 Y N N 1.687 -9.868 -15.778 -3.388 1.160 -0.557 C15 40V 3 40V C17 C4 C 0 1 N N N 7.627 -13.172 -11.463 6.160 1.273 -0.082 C17 40V 4 40V C20 C5 C 0 1 N N N 6.526 -9.752 -14.902 1.082 1.123 -1.054 C20 40V 5 40V C21 C6 C 0 1 N N N 7.302 -11.729 -13.738 3.464 1.849 -0.873 C21 40V 6 40V C22 C7 C 0 1 N N N 5.548 -10.472 -12.778 2.968 -0.513 -1.088 C22 40V 7 40V C24 C8 C 0 1 N N N 6.368 -12.304 -11.901 5.250 0.220 -0.750 C24 40V 8 40V C26 C9 C 0 1 N N N 4.525 -8.607 -14.230 0.613 -1.318 -1.319 C26 40V 9 40V C28 C10 C 0 1 N N N 3.144 -6.009 -12.841 -0.782 -1.168 1.637 C28 40V 10 40V C01 C11 C 0 1 Y N N 6.884 -15.862 -8.454 9.656 0.088 1.035 C01 40V 11 40V C02 C12 C 0 1 Y N N 5.677 -15.112 -7.867 9.396 -1.270 1.039 C02 40V 12 40V C03 C13 C 0 1 Y N N 1.339 -12.919 -18.996 -7.189 1.712 1.016 C03 40V 13 40V C04 C14 C 0 1 Y N N 1.837 -13.346 -17.641 -6.797 0.433 0.740 C04 40V 14 40V C05 C15 C 0 1 Y N N 7.614 -15.281 -9.668 8.660 0.978 0.684 C05 40V 15 40V C06 C16 C 0 1 Y N N 5.194 -13.789 -8.502 8.143 -1.734 0.692 C06 40V 16 40V C07 C17 C 0 1 Y N N 2.582 -11.689 -14.029 -3.810 -1.231 -0.635 C07 40V 17 40V C08 C18 C 0 1 Y N N 0.952 -11.471 -19.277 -6.308 2.770 0.798 C08 40V 18 40V C09 C19 C 0 1 Y N N 1.954 -12.355 -16.558 -5.510 0.232 0.206 C09 40V 19 40V C11 C20 C 0 1 Y N N 7.125 -13.954 -10.299 7.402 0.516 0.335 C11 40V 20 40V C12 C21 C 0 1 Y N N 5.928 -13.223 -9.715 7.143 -0.842 0.339 C12 40V 21 40V C14 C22 C 0 1 Y N N 2.481 -12.764 -15.098 -5.051 -1.059 -0.117 C14 40V 22 40V C16 C23 C 0 1 N N N 2.303 -9.156 -13.233 -1.618 -0.344 -1.424 C16 40V 23 40V C18 C24 C 0 1 N N N 5.689 -11.985 -10.511 5.708 -1.090 -0.074 C18 40V 24 40V C19 C25 C 0 1 N N N 7.663 -10.557 -14.639 2.032 2.147 -0.425 C19 40V 25 40V C23 C26 C 0 1 N N R 5.842 -9.313 -13.722 1.520 -0.286 -0.646 C23 40V 26 40V C25 C27 C 0 1 N N N 1.340 -5.349 -14.257 -1.209 0.855 2.848 C25 40V 27 40V C27 C28 C 0 1 N N N 3.675 -7.252 -12.219 -1.178 -1.931 0.371 C27 40V 28 40V N29 N1 N 0 1 Y N N 1.075 -10.487 -18.210 -5.117 2.580 0.286 N29 40V 29 40V N30 N2 N 0 1 N N N 6.691 -11.300 -12.521 3.836 0.490 -0.459 N30 40V 30 40V N31 N3 N 0 1 N N N 3.540 -8.343 -13.238 -0.753 -1.174 -0.809 N31 40V 31 40V N32 N4 N 1 1 N N N 2.874 -14.083 -14.692 -5.922 -2.233 0.121 N32 40V 32 40V O33 O1 O -1 1 N N N 3.123 -14.317 -13.360 -6.630 -2.275 1.111 O33 40V 33 40V O34 O2 O 0 1 N N N 1.405 -8.952 -12.417 -1.290 0.228 -2.446 O34 40V 34 40V O35 O3 O 0 1 N N N 2.996 -14.983 -15.471 -5.929 -3.156 -0.673 O35 40V 35 40V O36 O4 O 0 1 N N N 1.318 -8.524 -16.078 -2.570 2.218 -0.773 O36 40V 36 40V O37 O5 O 0 1 N N N 1.813 -6.259 -13.307 -1.507 0.062 1.697 O37 40V 37 40V H1 H1 H 0 1 N N N 7.946 -13.840 -12.277 6.416 2.057 -0.793 H1 40V 38 40V H2 H2 H 0 1 N N N 8.467 -12.525 -11.169 5.667 1.700 0.791 H2 40V 39 40V H3 H3 H 0 1 N N N 6.852 -8.864 -15.464 0.067 1.305 -0.703 H3 40V 40 40V H4 H4 H 0 1 N N N 5.822 -10.335 -15.514 1.115 1.215 -2.140 H4 40V 41 40V H5 H5 H 0 1 N N N 6.602 -12.387 -14.274 3.529 1.929 -1.959 H5 40V 42 40V H6 H6 H 0 1 N N N 8.219 -12.287 -13.497 4.145 2.567 -0.415 H6 40V 43 40V H7 H7 H 0 1 N N N 5.192 -10.061 -11.821 3.287 -1.510 -0.786 H7 40V 44 40V H8 H8 H 0 1 N N N 4.759 -11.095 -13.225 3.035 -0.422 -2.172 H8 40V 45 40V H9 H9 H 0 1 N N N 5.689 -12.962 -12.464 5.425 0.183 -1.825 H9 40V 46 40V H10 H10 H 0 1 N N N 4.811 -7.647 -14.685 0.617 -1.157 -2.397 H10 40V 47 40V H11 H11 H 0 1 N N N 4.069 -9.254 -14.994 0.979 -2.321 -1.100 H11 40V 48 40V H12 H12 H 0 1 N N N 3.783 -5.717 -13.687 -1.018 -1.772 2.513 H12 40V 49 40V H13 H13 H 0 1 N N N 3.129 -5.200 -12.096 0.287 -0.960 1.616 H13 40V 50 40V H14 H14 H 0 1 N N N 7.214 -16.791 -8.014 10.635 0.452 1.307 H14 40V 51 40V H15 H15 H 0 1 N N N 5.164 -15.513 -7.005 10.174 -1.968 1.313 H15 40V 52 40V H16 H16 H 0 1 N N N 1.254 -13.652 -19.784 -8.170 1.901 1.426 H16 40V 53 40V H17 H17 H 0 1 N N N 2.108 -14.376 -17.464 -7.466 -0.399 0.903 H17 40V 54 40V H18 H18 H 0 1 N N N 8.468 -15.795 -10.083 8.864 2.039 0.681 H18 40V 55 40V H19 H19 H 0 1 N N N 4.342 -13.268 -8.090 7.941 -2.795 0.695 H19 40V 56 40V H20 H20 H 0 1 N N N 2.934 -11.945 -13.041 -3.467 -2.226 -0.880 H20 40V 57 40V H21 H21 H 0 1 N N N 0.592 -11.179 -20.253 -6.630 3.777 1.020 H21 40V 58 40V H22 H22 H 0 1 N N N 6.161 -11.113 -10.034 5.093 -1.300 0.801 H22 40V 59 40V H23 H23 H 0 1 N N N 4.612 -11.798 -10.633 5.656 -1.919 -0.781 H23 40V 60 40V H24 H24 H 0 1 N N N 8.059 -10.943 -15.590 1.751 3.150 -0.746 H24 40V 61 40V H25 H25 H 0 1 N N N 8.431 -9.945 -14.143 1.969 2.081 0.661 H25 40V 62 40V H26 H26 H 0 1 N N N 6.448 -8.566 -13.189 1.449 -0.390 0.437 H26 40V 63 40V H27 H27 H 0 1 N N N 0.316 -5.624 -14.551 -1.454 0.294 3.749 H27 40V 64 40V H28 H28 H 0 1 N N N 1.339 -4.337 -13.826 -0.149 1.106 2.852 H28 40V 65 40V H29 H29 H 0 1 N N N 1.993 -5.370 -15.142 -1.799 1.772 2.819 H29 40V 66 40V H30 H30 H 0 1 N N N 3.095 -7.502 -11.319 -0.693 -2.908 0.369 H30 40V 67 40V H31 H31 H 0 1 N N N 4.732 -7.117 -11.948 -2.260 -2.062 0.348 H31 40V 68 40V H33 H33 H 0 1 N N N 1.442 -7.982 -15.308 -2.007 2.440 -0.019 H33 40V 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 40V C08 C03 DOUB Y N 1 40V C08 N29 SING Y N 2 40V C03 C04 SING Y N 3 40V N29 C13 DOUB Y N 4 40V C04 C09 DOUB Y N 5 40V C13 C09 SING Y N 6 40V C13 C15 SING Y N 7 40V C09 C14 SING Y N 8 40V O36 C15 SING N N 9 40V C15 C10 DOUB Y N 10 40V O35 N32 DOUB N N 11 40V C14 N32 SING N N 12 40V C14 C07 DOUB Y N 13 40V C20 C19 SING N N 14 40V C20 C23 SING N N 15 40V N32 O33 SING N N 16 40V C19 C21 SING N N 17 40V C10 C07 SING Y N 18 40V C10 C16 SING N N 19 40V C25 O37 SING N N 20 40V C26 C23 SING N N 21 40V C26 N31 SING N N 22 40V C21 N30 SING N N 23 40V C23 C22 SING N N 24 40V O37 C28 SING N N 25 40V N31 C16 SING N N 26 40V N31 C27 SING N N 27 40V C16 O34 DOUB N N 28 40V C28 C27 SING N N 29 40V C22 N30 SING N N 30 40V N30 C24 SING N N 31 40V C24 C17 SING N N 32 40V C24 C18 SING N N 33 40V C17 C11 SING N N 34 40V C18 C12 SING N N 35 40V C11 C12 DOUB Y N 36 40V C11 C05 SING Y N 37 40V C12 C06 SING Y N 38 40V C05 C01 DOUB Y N 39 40V C06 C02 DOUB Y N 40 40V C01 C02 SING Y N 41 40V C17 H1 SING N N 42 40V C17 H2 SING N N 43 40V C20 H3 SING N N 44 40V C20 H4 SING N N 45 40V C21 H5 SING N N 46 40V C21 H6 SING N N 47 40V C22 H7 SING N N 48 40V C22 H8 SING N N 49 40V C24 H9 SING N N 50 40V C26 H10 SING N N 51 40V C26 H11 SING N N 52 40V C28 H12 SING N N 53 40V C28 H13 SING N N 54 40V C01 H14 SING N N 55 40V C02 H15 SING N N 56 40V C03 H16 SING N N 57 40V C04 H17 SING N N 58 40V C05 H18 SING N N 59 40V C06 H19 SING N N 60 40V C07 H20 SING N N 61 40V C08 H21 SING N N 62 40V C18 H22 SING N N 63 40V C18 H23 SING N N 64 40V C19 H24 SING N N 65 40V C19 H25 SING N N 66 40V C23 H26 SING N N 67 40V C25 H27 SING N N 68 40V C25 H28 SING N N 69 40V C25 H29 SING N N 70 40V C27 H30 SING N N 71 40V C27 H31 SING N N 72 40V O36 H33 SING N N 73 # 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 40V SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5" 40V InChI InChI 1.03 "InChI=1S/C28H32N4O5/c1-37-13-12-31(28(34)24-16-25(32(35)36)23-9-4-10-29-26(23)27(24)33)18-19-6-5-11-30(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-4,7-10,16,19,22,33H,5-6,11-15,17-18H2,1H3/t19-/m1/s1" 40V InChIKey InChI 1.03 XTNPQSRETUCLAG-LJQANCHMSA-N 40V SMILES_CANONICAL CACTVS 3.385 "COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O" 40V SMILES CACTVS 3.385 "COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+]([O-])=O" 40V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]" 40V SMILES "OpenEye OEToolkits" 1.9.2 "COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4cc(c5cccnc5c4O)[N+](=O)[O-]" # 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 40V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide" 40V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(2-methoxyethyl)-5-nitro-8-oxidanyl-quinoline-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40V "Create component" 2015-01-08 EBI 40V "Initial release" 2015-07-07 RCSB #