data_JHC # _chem_comp.id JHC _chem_comp.name "[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-20 _chem_comp.pdbx_modified_date 2020-07-10 _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 493.000 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JHC _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 6V9S _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 JHC N N1 N 0 1 N N N -9.169 -1.020 -56.638 -0.947 0.532 0.697 N JHC 1 JHC C C1 C 0 1 N N N -10.020 0.109 -51.187 3.643 2.770 -0.792 C JHC 2 JHC O O1 O 0 1 N N N -7.501 3.052 -56.135 2.511 0.669 -1.679 O JHC 3 JHC C1 C2 C 0 1 N N N -10.513 -0.307 -52.574 2.454 3.586 -1.304 C1 JHC 4 JHC C10 C3 C 0 1 Y N N -7.036 1.804 -54.307 3.707 -0.252 0.103 C10 JHC 5 JHC C11 C4 C 0 1 Y N N -5.963 0.974 -54.616 4.648 0.306 0.971 C11 JHC 6 JHC C12 C5 C 0 1 Y N N -5.062 0.562 -53.642 5.640 -0.486 1.510 C12 JHC 7 JHC C13 C6 C 0 1 N N N -4.004 -0.272 -53.979 6.655 0.117 2.446 C13 JHC 8 JHC C14 C7 C 0 1 Y N N -5.224 0.989 -52.331 5.708 -1.832 1.195 C14 JHC 9 JHC C15 C8 C 0 1 Y N N -6.289 1.823 -52.013 4.784 -2.397 0.337 C15 JHC 10 JHC C16 C9 C 0 1 Y N N -7.198 2.244 -52.981 3.779 -1.616 -0.214 C16 JHC 11 JHC C17 C10 C 0 1 Y N N -9.862 4.271 -52.410 1.144 -2.400 -2.320 C17 JHC 12 JHC C18 C11 C 0 1 Y N N -9.359 4.147 -51.194 1.863 -3.599 -2.309 C18 JHC 13 JHC C19 C12 C 0 1 Y N N -8.054 -1.743 -56.475 -2.286 0.213 0.682 C19 JHC 14 JHC C2 C13 C 0 1 N N S -10.246 0.833 -53.561 1.263 2.656 -1.546 C2 JHC 15 JHC C20 C14 C 0 1 Y N N -6.192 -2.769 -56.790 -4.370 0.113 0.087 C20 JHC 16 JHC C21 C15 C 0 1 Y N N -5.065 -3.331 -57.240 -5.630 0.218 -0.503 C21 JHC 17 JHC C22 C16 C 0 1 Y N N -4.233 -4.041 -56.376 -6.704 -0.441 0.057 C22 JHC 18 JHC C23 C17 C 0 1 Y N N -4.590 -4.158 -55.043 -6.539 -1.205 1.203 C23 JHC 19 JHC C24 C18 C 0 1 Y N N -5.769 -3.554 -54.635 -5.297 -1.316 1.796 C24 JHC 20 JHC C25 C19 C 0 1 Y N N -6.532 -2.884 -55.501 -4.208 -0.661 1.246 C25 JHC 21 JHC C3 C20 C 0 1 N N N -11.555 1.321 -54.175 0.135 3.437 -2.221 C3 JHC 22 JHC C4 C21 C 0 1 N N S -9.330 0.351 -54.687 0.770 2.101 -0.208 C4 JHC 23 JHC C5 C22 C 0 1 N N N -9.989 -0.798 -55.440 -0.599 1.424 -0.443 C5 JHC 24 JHC C6 C23 C 0 1 N N N -9.467 -0.372 -57.920 -0.567 1.101 1.963 C6 JHC 25 JHC C7 C24 C 0 1 N N N -10.414 0.788 -57.624 0.761 0.442 2.321 C7 JHC 26 JHC C8 C25 C 0 1 N N N -9.721 1.904 -56.834 1.940 1.165 1.832 C8 JHC 27 JHC C9 C26 C 0 1 N N N -7.863 2.153 -55.377 2.638 0.589 -0.472 C9 JHC 28 JHC N1 N2 N 0 1 N N N -8.982 1.454 -55.622 1.804 1.268 0.340 N1 JHC 29 JHC N2 N3 N 0 1 Y N N -8.181 3.040 -52.549 2.842 -2.185 -1.081 N2 JHC 30 JHC N3 N4 N 0 1 Y N N -9.073 3.552 -53.204 1.808 -1.576 -1.541 N3 JHC 31 JHC N4 N5 N 0 1 Y N N -8.301 3.360 -51.342 2.893 -3.393 -1.520 N4 JHC 32 JHC N5 N6 N 0 1 Y N N -7.144 -2.051 -57.398 -3.145 0.626 -0.213 N5 JHC 33 JHC O1 O2 O 0 1 Y N N -7.706 -2.227 -55.322 -2.900 -0.575 1.582 O1 JHC 34 JHC CL CL1 CL 0 0 N N N -2.762 -4.782 -56.935 -8.273 -0.312 -0.675 CL JHC 35 JHC H1 H1 H 0 1 N N N -10.208 -0.705 -50.471 3.851 1.956 -1.486 H1 JHC 36 JHC H2 H2 H 0 1 N N N -8.941 0.318 -51.229 4.519 3.414 -0.714 H2 JHC 37 JHC H3 H3 H 0 1 N N N -10.556 1.013 -50.863 3.405 2.359 0.189 H3 JHC 38 JHC H4 H4 H 0 1 N N N -11.592 -0.515 -52.535 2.183 4.338 -0.563 H4 JHC 39 JHC H5 H5 H 0 1 N N N -9.977 -1.210 -52.900 2.726 4.077 -2.238 H5 JHC 40 JHC H6 H6 H 0 1 N N N -5.828 0.643 -55.635 4.599 1.355 1.219 H6 JHC 41 JHC H7 H7 H 0 1 N N N -3.133 0.337 -54.265 6.292 0.045 3.471 H7 JHC 42 JHC H8 H8 H 0 1 N N N -3.744 -0.901 -53.115 7.598 -0.421 2.356 H8 JHC 43 JHC H9 H9 H 0 1 N N N -4.297 -0.912 -54.824 6.809 1.165 2.189 H9 JHC 44 JHC H10 H10 H 0 1 N N N -4.529 0.676 -51.566 6.489 -2.445 1.621 H10 JHC 45 JHC H11 H11 H 0 1 N N N -6.415 2.152 -50.992 4.844 -3.448 0.095 H11 JHC 46 JHC H12 H12 H 0 1 N N N -10.734 4.839 -52.699 0.233 -2.193 -2.861 H12 JHC 47 JHC H13 H13 H 0 1 N N N -9.728 4.589 -50.280 1.621 -4.508 -2.840 H13 JHC 48 JHC H14 H14 H 0 1 N N N -9.761 1.665 -53.030 1.571 1.831 -2.189 H14 JHC 49 JHC H15 H15 H 0 1 N N N -4.797 -3.234 -58.282 -5.763 0.812 -1.395 H15 JHC 50 JHC H16 H16 H 0 1 N N N -3.971 -4.702 -54.345 -7.387 -1.717 1.633 H16 JHC 51 JHC H17 H17 H 0 1 N N N -6.074 -3.627 -53.602 -5.176 -1.912 2.688 H17 JHC 52 JHC H18 H18 H 0 1 N N N -12.226 1.672 -53.377 0.459 3.762 -3.210 H18 JHC 53 JHC H19 H19 H 0 1 N N N -11.348 2.148 -54.870 -0.742 2.797 -2.319 H19 JHC 54 JHC H20 H20 H 0 1 N N N -12.034 0.495 -54.721 -0.117 4.308 -1.616 H20 JHC 55 JHC H21 H21 H 0 1 N N N -8.403 -0.027 -54.232 0.621 2.941 0.471 H21 JHC 56 JHC H22 H22 H 0 1 N N N -11.017 -0.529 -55.725 -0.555 0.835 -1.359 H22 JHC 57 JHC H23 H23 H 0 1 N N N -10.007 -1.704 -54.816 -1.366 2.191 -0.546 H23 JHC 58 JHC H24 H24 H 0 1 N N N -9.948 -1.088 -58.602 -0.439 2.179 1.869 H24 JHC 59 JHC H25 H25 H 0 1 N N N -8.540 0.004 -58.378 -1.317 0.873 2.720 H25 JHC 60 JHC H26 H26 H 0 1 N N N -10.780 1.200 -58.576 0.828 0.364 3.406 H26 JHC 61 JHC H27 H27 H 0 1 N N N -11.265 0.412 -57.037 0.773 -0.564 1.903 H27 JHC 62 JHC H28 H28 H 0 1 N N N -9.005 2.402 -57.504 1.973 2.162 2.272 H28 JHC 63 JHC H29 H29 H 0 1 N N N -10.489 2.625 -56.517 2.845 0.615 2.087 H29 JHC 64 # # 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 JHC C6 C7 SING N N 1 JHC C6 N SING N N 2 JHC C7 C8 SING N N 3 JHC N5 C20 SING Y N 4 JHC N5 C19 DOUB Y N 5 JHC C21 C20 DOUB Y N 6 JHC C21 C22 SING Y N 7 JHC CL C22 SING N N 8 JHC C8 N1 SING N N 9 JHC C20 C25 SING Y N 10 JHC N C19 SING N N 11 JHC N C5 SING N N 12 JHC C19 O1 SING Y N 13 JHC C22 C23 DOUB Y N 14 JHC O C9 DOUB N N 15 JHC N1 C9 SING N N 16 JHC N1 C4 SING N N 17 JHC C25 O1 SING Y N 18 JHC C25 C24 DOUB Y N 19 JHC C5 C4 SING N N 20 JHC C9 C10 SING N N 21 JHC C23 C24 SING Y N 22 JHC C4 C2 SING N N 23 JHC C11 C10 DOUB Y N 24 JHC C11 C12 SING Y N 25 JHC C10 C16 SING Y N 26 JHC C3 C2 SING N N 27 JHC C13 C12 SING N N 28 JHC C12 C14 DOUB Y N 29 JHC C2 C1 SING N N 30 JHC N3 N2 SING Y N 31 JHC N3 C17 DOUB Y N 32 JHC C16 N2 SING N N 33 JHC C16 C15 DOUB Y N 34 JHC C1 C SING N N 35 JHC N2 N4 SING Y N 36 JHC C17 C18 SING Y N 37 JHC C14 C15 SING Y N 38 JHC N4 C18 DOUB Y N 39 JHC C H1 SING N N 40 JHC C H2 SING N N 41 JHC C H3 SING N N 42 JHC C1 H4 SING N N 43 JHC C1 H5 SING N N 44 JHC C11 H6 SING N N 45 JHC C13 H7 SING N N 46 JHC C13 H8 SING N N 47 JHC C13 H9 SING N N 48 JHC C14 H10 SING N N 49 JHC C15 H11 SING N N 50 JHC C17 H12 SING N N 51 JHC C18 H13 SING N N 52 JHC C2 H14 SING N N 53 JHC C21 H15 SING N N 54 JHC C23 H16 SING N N 55 JHC C24 H17 SING N N 56 JHC C3 H18 SING N N 57 JHC C3 H19 SING N N 58 JHC C3 H20 SING N N 59 JHC C4 H21 SING N N 60 JHC C5 H22 SING N N 61 JHC C5 H23 SING N N 62 JHC C6 H24 SING N N 63 JHC C6 H25 SING N N 64 JHC C7 H26 SING N N 65 JHC C7 H27 SING N N 66 JHC C8 H28 SING N N 67 JHC C8 H29 SING N N 68 # # 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 JHC SMILES ACDLabs 12.01 "N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5" JHC InChI InChI 1.03 "InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1" JHC InChIKey InChI 1.03 CRLKYMWQHWKXAE-FDDCHVKYSA-N JHC SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4" JHC SMILES CACTVS 3.385 "CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4" JHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl" JHC SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)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 JHC "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone" JHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-2-[(2~{S})-butan-2-yl]-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JHC "Create component" 2019-12-20 RCSB JHC "Initial release" 2020-07-15 RCSB ##