data_4O1 # _chem_comp.id 4O1 _chem_comp.name "N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 Cl N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GTC000401 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-13 _chem_comp.pdbx_modified_date 2021-03-01 _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 550.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4O1 _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 4Y76 _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 4O1 C01 C1 C 0 1 N N N 7.076 2.380 21.047 -3.142 -0.819 1.693 C01 4O1 1 4O1 C02 C2 C 0 1 N N S 7.275 3.825 20.578 -3.410 -1.297 0.264 C02 4O1 2 4O1 N01 N1 N 0 1 N N N 6.418 4.769 21.308 -2.257 -2.059 -0.220 N01 4O1 3 4O1 C03 C3 C 0 1 N N N 4.997 4.514 21.637 -2.312 -3.462 -0.648 C03 4O1 4 4O1 C04 C4 C 0 1 N N N 4.450 5.901 21.956 -0.846 -3.951 -0.647 C04 4O1 5 4O1 C05 C5 C 0 1 N N S 5.684 6.586 22.553 -0.072 -2.628 -0.852 C05 4O1 6 4O1 N02 N2 N 0 1 N N N 5.661 8.065 22.585 1.172 -2.637 -0.080 N02 4O1 7 4O1 C06 C6 C 0 1 N N N 5.719 8.819 21.316 1.139 -2.908 1.359 C06 4O1 8 4O1 C07 C7 C 0 1 N N N 4.418 9.513 20.944 1.218 -4.395 1.592 C07 4O1 9 4O1 N03 N3 N 0 1 N N N 4.459 10.257 19.852 1.081 -4.890 2.838 N03 4O1 10 4O1 O01 O1 O 0 1 N N N 3.400 9.380 21.629 1.405 -5.146 0.658 O01 4O1 11 4O1 S S1 S 0 1 N N N 5.908 8.835 24.004 2.617 -2.341 -0.834 S 4O1 12 4O1 O02 O2 O 0 1 N N N 5.165 8.129 25.003 3.621 -2.939 -0.026 O02 4O1 13 4O1 O03 O3 O 0 1 N N N 5.636 10.217 23.772 2.427 -2.663 -2.205 O03 4O1 14 4O1 C08 C8 C 0 1 Y N N 7.625 8.660 24.381 2.894 -0.602 -0.765 C08 4O1 15 4O1 C09 C9 C 0 1 Y N N 8.585 9.174 23.501 2.418 0.210 -1.793 C09 4O1 16 4O1 C10 C10 C 0 1 Y N N 9.916 9.025 23.783 2.614 1.557 -1.771 C10 4O1 17 4O1 C11 C11 C 0 1 Y N N 10.350 8.359 24.960 3.307 2.140 -0.696 C11 4O1 18 4O1 C12 C12 C 0 1 Y N N 11.729 8.184 25.273 3.529 3.526 -0.638 C12 4O1 19 4O1 C13 C13 C 0 1 Y N N 12.075 7.527 26.425 4.205 4.057 0.419 C13 4O1 20 4O1 CL CL1 CL 0 0 N N N 13.774 7.311 26.801 4.477 5.770 0.488 CL 4O1 21 4O1 C14 C14 C 0 1 Y N N 11.124 7.017 27.299 4.681 3.244 1.447 C14 4O1 22 4O1 C15 C15 C 0 1 Y N N 9.798 7.157 27.013 4.485 1.897 1.423 C15 4O1 23 4O1 C16 C16 C 0 1 Y N N 9.368 7.831 25.843 3.792 1.314 0.349 C16 4O1 24 4O1 C17 C17 C 0 1 Y N N 7.992 8.003 25.527 3.565 -0.071 0.293 C17 4O1 25 4O1 C18 C18 C 0 1 N N N 6.853 5.946 21.814 -1.013 -1.562 -0.335 C18 4O1 26 4O1 O04 O4 O 0 1 N N N 7.978 6.401 21.705 -0.692 -0.425 -0.061 O04 4O1 27 4O1 C19 C19 C 0 1 N N N 7.018 3.950 19.070 -3.636 -0.105 -0.630 C19 4O1 28 4O1 O1 O5 O 0 1 N N N 5.995 4.487 18.691 -2.783 0.228 -1.425 O1 4O1 29 4O1 N04 N4 N 0 1 N N N 7.913 3.446 18.183 -4.787 0.592 -0.546 N04 4O1 30 4O1 C20 C20 C 0 1 N N N 9.146 2.791 18.648 -5.756 0.238 0.510 C20 4O1 31 4O1 C21 C21 C 0 1 N N N 9.398 1.429 18.024 -6.361 1.496 1.157 C21 4O1 32 4O1 C22 C22 C 0 1 N N N 8.122 0.722 17.586 -5.285 2.544 1.333 C22 4O1 33 4O1 N1 N5 N 0 1 N N N 7.576 1.023 16.248 -5.272 3.418 0.160 N1 4O1 34 4O1 C23 C23 C 0 1 N N N 6.642 -0.034 15.850 -4.952 4.801 0.538 C23 4O1 35 4O1 C24 C24 C 0 1 N N N 6.944 2.345 16.119 -4.478 2.993 -0.930 C24 4O1 36 4O1 C1 C25 C 0 1 N N N 7.722 3.490 16.727 -5.023 1.664 -1.492 C1 4O1 37 4O1 H1 H1 H 0 1 N N N 7.265 2.316 22.129 -3.111 -1.678 2.363 H1 4O1 38 4O1 H2 H2 H 0 1 N N N 6.043 2.065 20.836 -2.187 -0.295 1.728 H2 4O1 39 4O1 H3 H3 H 0 1 N N N 7.776 1.721 20.512 -3.939 -0.144 2.006 H3 4O1 40 4O1 H4 H4 H 0 1 N N N 8.326 4.094 20.761 -4.296 -1.932 0.254 H4 4O1 41 4O1 H5 H5 H 0 1 N N N 4.469 4.071 20.780 -2.905 -4.047 0.054 H5 4O1 42 4O1 H6 H6 H 0 1 N N N 4.909 3.847 22.507 -2.733 -3.534 -1.651 H6 4O1 43 4O1 H7 H7 H 0 1 N N N 4.105 6.416 21.047 -0.589 -4.409 0.307 H7 4O1 44 4O1 H8 H8 H 0 1 N N N 3.627 5.851 22.684 -0.665 -4.640 -1.472 H8 4O1 45 4O1 H9 H9 H 0 1 N N N 5.752 6.245 23.596 0.137 -2.468 -1.910 H9 4O1 46 4O1 H10 H10 H 0 1 N N N 5.979 8.118 20.509 1.987 -2.419 1.841 H10 4O1 47 4O1 H11 H11 H 0 1 N N N 6.505 9.584 21.404 0.211 -2.523 1.780 H11 4O1 48 4O1 H12 H12 H 0 1 N N N 3.640 10.744 19.548 0.931 -4.289 3.585 H12 4O1 49 4O1 H13 H13 H 0 1 N N N 5.309 10.333 19.330 1.132 -5.847 2.988 H13 4O1 50 4O1 H14 H14 H 0 1 N N N 8.276 9.687 22.602 1.885 -0.236 -2.620 H14 4O1 51 4O1 H15 H15 H 0 1 N N N 10.650 9.421 23.097 2.240 2.173 -2.574 H15 4O1 52 4O1 H16 H16 H 0 1 N N N 12.492 8.564 24.610 3.166 4.168 -1.428 H16 4O1 53 4O1 H17 H17 H 0 1 N N N 11.433 6.511 28.202 5.214 3.689 2.274 H17 4O1 54 4O1 H18 H18 H 0 1 N N N 9.063 6.747 27.690 4.860 1.280 2.226 H18 4O1 55 4O1 H19 H19 H 0 1 N N N 7.234 7.615 26.192 3.925 -0.713 1.084 H19 4O1 56 4O1 H20 H20 H 0 1 N N N 9.080 2.664 19.739 -6.556 -0.359 0.074 H20 4O1 57 4O1 H21 H21 H 0 1 N N N 9.997 3.445 18.406 -5.250 -0.348 1.277 H21 4O1 58 4O1 H22 H22 H 0 1 N N N 9.912 0.796 18.763 -7.150 1.889 0.517 H22 4O1 59 4O1 H23 H23 H 0 1 N N N 10.043 1.562 17.143 -6.778 1.238 2.130 H23 4O1 60 4O1 H24 H24 H 0 1 N N N 7.342 0.974 18.320 -5.494 3.135 2.225 H24 4O1 61 4O1 H25 H25 H 0 1 N N N 8.321 -0.359 17.620 -4.315 2.058 1.437 H25 4O1 62 4O1 H27 H27 H 0 1 N N N 7.131 -1.014 15.953 -3.968 4.831 1.007 H27 4O1 63 4O1 H28 H28 H 0 1 N N N 5.752 0.001 16.496 -4.949 5.429 -0.353 H28 4O1 64 4O1 H29 H29 H 0 1 N N N 6.341 0.118 14.803 -5.700 5.169 1.239 H29 4O1 65 4O1 H30 H30 H 0 1 N N N 6.810 2.555 15.048 -4.499 3.753 -1.711 H30 4O1 66 4O1 H31 H31 H 0 1 N N N 5.961 2.302 16.610 -3.451 2.849 -0.595 H31 4O1 67 4O1 H32 H32 H 0 1 N N N 8.717 3.505 16.259 -4.519 1.433 -2.431 H32 4O1 68 4O1 H33 H33 H 0 1 N N N 7.189 4.422 16.487 -6.094 1.757 -1.670 H33 4O1 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 4O1 C23 N1 SING N N 1 4O1 C24 N1 SING N N 2 4O1 C24 C1 SING N N 3 4O1 N1 C22 SING N N 4 4O1 C1 N04 SING N N 5 4O1 C22 C21 SING N N 6 4O1 C21 C20 SING N N 7 4O1 N04 C20 SING N N 8 4O1 N04 C19 SING N N 9 4O1 O1 C19 DOUB N N 10 4O1 C19 C02 SING N N 11 4O1 N03 C07 SING N N 12 4O1 C02 C01 SING N N 13 4O1 C02 N01 SING N N 14 4O1 C07 C06 SING N N 15 4O1 C07 O01 DOUB N N 16 4O1 N01 C03 SING N N 17 4O1 N01 C18 SING N N 18 4O1 C06 N02 SING N N 19 4O1 C03 C04 SING N N 20 4O1 O04 C18 DOUB N N 21 4O1 C18 C05 SING N N 22 4O1 C04 C05 SING N N 23 4O1 C05 N02 SING N N 24 4O1 N02 S SING N N 25 4O1 C09 C10 DOUB Y N 26 4O1 C09 C08 SING Y N 27 4O1 O03 S DOUB N N 28 4O1 C10 C11 SING Y N 29 4O1 S C08 SING N N 30 4O1 S O02 DOUB N N 31 4O1 C08 C17 DOUB Y N 32 4O1 C11 C12 DOUB Y N 33 4O1 C11 C16 SING Y N 34 4O1 C12 C13 SING Y N 35 4O1 C17 C16 SING Y N 36 4O1 C16 C15 DOUB Y N 37 4O1 C13 CL SING N N 38 4O1 C13 C14 DOUB Y N 39 4O1 C15 C14 SING Y N 40 4O1 C01 H1 SING N N 41 4O1 C01 H2 SING N N 42 4O1 C01 H3 SING N N 43 4O1 C02 H4 SING N N 44 4O1 C03 H5 SING N N 45 4O1 C03 H6 SING N N 46 4O1 C04 H7 SING N N 47 4O1 C04 H8 SING N N 48 4O1 C05 H9 SING N N 49 4O1 C06 H10 SING N N 50 4O1 C06 H11 SING N N 51 4O1 N03 H12 SING N N 52 4O1 N03 H13 SING N N 53 4O1 C09 H14 SING N N 54 4O1 C10 H15 SING N N 55 4O1 C12 H16 SING N N 56 4O1 C14 H17 SING N N 57 4O1 C15 H18 SING N N 58 4O1 C17 H19 SING N N 59 4O1 C20 H20 SING N N 60 4O1 C20 H21 SING N N 61 4O1 C21 H22 SING N N 62 4O1 C21 H23 SING N N 63 4O1 C22 H24 SING N N 64 4O1 C22 H25 SING N N 65 4O1 C23 H27 SING N N 66 4O1 C23 H28 SING N N 67 4O1 C23 H29 SING N N 68 4O1 C24 H30 SING N N 69 4O1 C24 H31 SING N N 70 4O1 C1 H32 SING N N 71 4O1 C1 H33 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 4O1 SMILES ACDLabs 12.01 "Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C" 4O1 InChI InChI 1.03 "InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1" 4O1 InChIKey InChI 1.03 JZNNJFBGWSQFIG-JTSKRJEESA-N 4O1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1CC[C@H](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4" 4O1 SMILES CACTVS 3.385 "C[CH](N1CC[CH](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4" 4O1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N1CCCN(CC1)C)N2CC[C@@H](C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl" 4O1 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)N1CCCN(CC1)C)N2CCC(C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl" # # 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 4O1 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide" 4O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(6-chloranylnaphthalen-2-yl)sulfonyl-[(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]amino]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4O1 "Create component" 2015-02-13 EBI 4O1 "Initial release" 2015-09-30 RCSB 4O1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4O1 _pdbx_chem_comp_synonyms.name GTC000401 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##