data_927 # _chem_comp.id 927 _chem_comp.name "N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-29 _chem_comp.pdbx_modified_date 2017-06-02 _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 496.643 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 927 _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 5VB6 _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 927 C4 C1 C 0 1 N N N -3.031 24.094 14.825 3.457 0.426 -1.102 C4 927 1 927 C5 C2 C 0 1 N N N -1.620 24.404 15.328 4.478 -0.709 -1.199 C5 927 2 927 C6 C3 C 0 1 N N N -0.605 24.194 14.204 5.488 -0.586 -0.056 C6 927 3 927 C7 C4 C 0 1 N N N -0.957 25.097 13.017 4.756 -0.671 1.284 C7 927 4 927 C8 C5 C 0 1 N N N -2.388 24.826 12.542 3.735 0.465 1.381 C8 927 5 927 C10 C6 C 0 1 Y N N 1.099 25.784 15.169 6.090 -3.029 -0.086 C10 927 6 927 N12 N1 N 0 1 Y N N 3.295 25.097 15.627 8.317 -3.733 -0.331 N12 927 7 927 C13 C7 C 0 1 Y N N 3.034 23.879 15.198 8.737 -2.485 -0.391 C13 927 8 927 C15 C8 C 0 1 N N N -5.527 25.950 12.958 0.438 1.146 0.481 C15 927 9 927 C20 C9 C 0 1 N N N -8.673 28.423 14.571 -0.644 5.386 -0.724 C20 927 10 927 C21 C10 C 0 1 N N N -9.985 27.722 14.340 -0.612 6.122 -2.039 C21 927 11 927 C22 C11 C 0 1 N N N -8.575 29.476 15.643 -1.364 5.983 0.457 C22 927 12 927 C24 C12 C 0 1 Y N N -6.630 25.085 15.444 -2.754 2.902 0.493 C24 927 13 927 C26 C13 C 0 1 Y N N -8.385 23.826 16.445 -4.544 1.314 0.413 C26 927 14 927 O30 O1 O 0 1 N N N -10.885 23.057 13.096 -5.714 -0.549 -0.989 O30 927 15 927 C29 C14 C 0 1 N N N -11.198 22.971 14.269 -5.168 -1.383 -0.292 C29 927 16 927 C31 C15 C 0 1 Y N N -12.480 22.374 14.689 -5.708 -2.757 -0.224 C31 927 17 927 C36 C16 C 0 1 Y N N -12.703 21.005 14.548 -5.088 -3.715 0.580 C36 927 18 927 C35 C17 C 0 1 Y N N -13.898 20.463 14.975 -5.597 -4.995 0.640 C35 927 19 927 C34 C18 C 0 1 Y N N -14.875 21.269 15.530 -6.721 -5.331 -0.094 C34 927 20 927 C33 C19 C 0 1 Y N N -14.653 22.627 15.675 -7.341 -4.387 -0.893 C33 927 21 927 C32 C20 C 0 1 Y N N -13.460 23.183 15.263 -6.845 -3.101 -0.958 C32 927 22 927 N28 N2 N 0 1 N N N -10.414 23.350 15.307 -4.071 -1.054 0.417 N28 927 23 927 C27 C21 C 0 1 Y N N -9.147 23.943 15.290 -3.626 0.272 0.443 C27 927 24 927 C25 C22 C 0 1 Y N N -7.132 24.390 16.521 -4.106 2.624 0.438 C25 927 25 927 C37 C23 C 0 1 Y N N -8.648 24.648 14.204 -2.267 0.548 0.486 C37 927 26 927 C23 C24 C 0 1 Y N N -7.378 25.209 14.279 -1.830 1.864 0.517 C23 927 27 927 N17 N3 N 0 1 N N N -6.865 25.930 13.194 -0.461 2.147 0.572 N17 927 28 927 C18 C25 C 0 1 N N N -7.678 27.076 12.774 -0.004 3.530 0.728 C18 927 29 927 C19 C26 C 0 1 N N N -7.618 28.126 13.853 -0.045 4.226 -0.608 C19 927 30 927 O16 O2 O 0 1 N N N -4.978 27.005 12.719 0.067 -0.010 0.536 O16 927 31 927 N2 N4 N 0 1 N N N -4.759 24.877 13.248 1.747 1.428 0.331 N2 927 32 927 C1 C27 C 0 1 N N N -5.239 23.532 12.934 2.193 2.822 0.260 C1 927 33 927 C3 C28 C 0 1 N N N -3.368 25.065 13.694 2.725 0.341 0.238 C3 927 34 927 C9 C29 C 0 1 Y N N 0.782 24.515 14.708 6.494 -1.704 -0.152 C9 927 35 927 C14 C30 C 0 1 Y N N 1.777 23.548 14.727 7.845 -1.433 -0.307 C14 927 36 927 C11 C31 C 0 1 Y N N 2.377 26.040 15.625 7.040 -4.028 -0.178 C11 927 37 927 H1 H1 H 0 1 N N N -3.753 24.216 15.646 3.972 1.384 -1.174 H1 927 38 927 H2 H2 H 0 1 N N N -3.073 23.060 14.451 2.738 0.338 -1.916 H2 927 39 927 H3 H3 H 0 1 N N N -1.378 23.735 16.167 3.964 -1.668 -1.127 H3 927 40 927 H4 H4 H 0 1 N N N -1.576 25.449 15.668 5.000 -0.648 -2.154 H4 927 41 927 H5 H5 H 0 1 N N N -0.640 23.144 13.879 6.003 0.373 -0.129 H5 927 42 927 H6 H6 H 0 1 N N N -0.258 24.898 12.191 4.241 -1.629 1.356 H6 927 43 927 H7 H7 H 0 1 N N N -0.871 26.150 13.325 5.475 -0.583 2.098 H7 927 44 927 H8 H8 H 0 1 N N N -2.631 25.502 11.709 3.213 0.403 2.336 H8 927 45 927 H9 H9 H 0 1 N N N -2.469 23.783 12.203 4.250 1.423 1.308 H9 927 46 927 H10 H10 H 0 1 N N N 0.353 26.565 15.171 5.046 -3.277 0.038 H10 927 47 927 H11 H11 H 0 1 N N N 3.812 23.130 15.214 9.791 -2.282 -0.516 H11 927 48 927 H12 H12 H 0 1 N N N -10.738 28.113 15.040 -1.160 7.060 -1.943 H12 927 49 927 H13 H13 H 0 1 N N N -10.318 27.899 13.307 0.421 6.331 -2.314 H13 927 50 927 H14 H14 H 0 1 N N N -9.857 26.642 14.504 -1.077 5.507 -2.810 H14 927 51 927 H15 H15 H 0 1 N N N -9.551 29.589 16.137 -2.376 5.583 0.507 H15 927 52 927 H16 H16 H 0 1 N N N -7.821 29.174 16.385 -0.829 5.733 1.373 H16 927 53 927 H17 H17 H 0 1 N N N -8.280 30.434 15.190 -1.407 7.067 0.346 H17 927 54 927 H18 H18 H 0 1 N N N -5.651 25.536 15.504 -2.414 3.927 0.512 H18 927 55 927 H19 H19 H 0 1 N N N -8.780 23.286 17.293 -5.602 1.100 0.370 H19 927 56 927 H20 H20 H 0 1 N N N -11.946 20.373 14.108 -4.210 -3.454 1.153 H20 927 57 927 H21 H21 H 0 1 N N N -14.071 19.402 14.875 -5.118 -5.737 1.261 H21 927 58 927 H22 H22 H 0 1 N N N -15.812 20.838 15.851 -7.116 -6.335 -0.043 H22 927 59 927 H23 H23 H 0 1 N N N -15.416 23.254 16.112 -8.217 -4.655 -1.464 H23 927 60 927 H24 H24 H 0 1 N N N -13.285 24.242 15.385 -7.332 -2.363 -1.578 H24 927 61 927 H25 H25 H 0 1 N N N -10.796 23.182 16.216 -3.590 -1.736 0.910 H25 927 62 927 H26 H26 H 0 1 N N N -6.545 24.288 17.422 -4.821 3.433 0.415 H26 927 63 927 H27 H27 H 0 1 N N N -9.241 24.760 13.308 -1.551 -0.260 0.506 H27 927 64 927 H28 H28 H 0 1 N N N -7.282 27.487 11.834 -0.655 4.051 1.429 H28 927 65 927 H29 H29 H 0 1 N N N -8.720 26.757 12.624 1.018 3.534 1.108 H29 927 66 927 H30 H30 H 0 1 N N N -6.688 28.643 14.038 0.419 3.769 -1.470 H30 927 67 927 H31 H31 H 0 1 N N N -4.484 22.792 13.240 2.382 3.195 1.266 H31 927 68 927 H32 H32 H 0 1 N N N -6.178 23.342 13.475 3.109 2.881 -0.328 H32 927 69 927 H33 H33 H 0 1 N N N -5.416 23.449 11.851 1.419 3.427 -0.213 H33 927 70 927 H34 H34 H 0 1 N N N -3.237 26.094 14.061 2.210 -0.618 0.311 H34 927 71 927 H35 H35 H 0 1 N N N 1.572 22.547 14.377 8.195 -0.413 -0.361 H35 927 72 927 H36 H36 H 0 1 N N N 2.627 27.027 15.985 6.734 -5.062 -0.124 H36 927 73 # 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 927 C8 C7 SING N N 1 927 C8 C3 SING N N 2 927 O16 C15 DOUB N N 3 927 C18 N17 SING N N 4 927 C18 C19 SING N N 5 927 C1 N2 SING N N 6 927 C15 N17 SING N N 7 927 C15 N2 SING N N 8 927 C7 C6 SING N N 9 927 O30 C29 DOUB N N 10 927 N17 C23 SING N N 11 927 N2 C3 SING N N 12 927 C3 C4 SING N N 13 927 C19 C20 DOUB N N 14 927 C37 C23 DOUB Y N 15 927 C37 C27 SING Y N 16 927 C6 C9 SING N N 17 927 C6 C5 SING N N 18 927 C29 C31 SING N N 19 927 C29 N28 SING N N 20 927 C23 C24 SING Y N 21 927 C21 C20 SING N N 22 927 C36 C31 DOUB Y N 23 927 C36 C35 SING Y N 24 927 C20 C22 SING N N 25 927 C31 C32 SING Y N 26 927 C9 C14 DOUB Y N 27 927 C9 C10 SING Y N 28 927 C14 C13 SING Y N 29 927 C4 C5 SING N N 30 927 C35 C34 DOUB Y N 31 927 C10 C11 DOUB Y N 32 927 C13 N12 DOUB Y N 33 927 C32 C33 DOUB Y N 34 927 C27 N28 SING N N 35 927 C27 C26 DOUB Y N 36 927 C24 C25 DOUB Y N 37 927 C34 C33 SING Y N 38 927 C11 N12 SING Y N 39 927 C26 C25 SING Y N 40 927 C4 H1 SING N N 41 927 C4 H2 SING N N 42 927 C5 H3 SING N N 43 927 C5 H4 SING N N 44 927 C6 H5 SING N N 45 927 C7 H6 SING N N 46 927 C7 H7 SING N N 47 927 C8 H8 SING N N 48 927 C8 H9 SING N N 49 927 C10 H10 SING N N 50 927 C13 H11 SING N N 51 927 C21 H12 SING N N 52 927 C21 H13 SING N N 53 927 C21 H14 SING N N 54 927 C22 H15 SING N N 55 927 C22 H16 SING N N 56 927 C22 H17 SING N N 57 927 C24 H18 SING N N 58 927 C26 H19 SING N N 59 927 C36 H20 SING N N 60 927 C35 H21 SING N N 61 927 C34 H22 SING N N 62 927 C33 H23 SING N N 63 927 C32 H24 SING N N 64 927 N28 H25 SING N N 65 927 C25 H26 SING N N 66 927 C37 H27 SING N N 67 927 C18 H28 SING N N 68 927 C18 H29 SING N N 69 927 C19 H30 SING N N 70 927 C1 H31 SING N N 71 927 C1 H32 SING N N 72 927 C1 H33 SING N N 73 927 C3 H34 SING N N 74 927 C14 H35 SING N N 75 927 C11 H36 SING N N 76 # 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 927 SMILES ACDLabs 12.01 "C2CC(c1ccncc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C/C=C(/C)C)=O)C" 927 InChI InChI 1.03 "InChI=1S/C31H36N4O2/c1-23(2)18-21-35(29-11-7-10-27(22-29)33-30(36)26-8-5-4-6-9-26)31(37)34(3)28-14-12-24(13-15-28)25-16-19-32-20-17-25/h4-11,16-20,22,24,28H,12-15,21H2,1-3H3,(H,33,36)/t24-,28-" 927 InChIKey InChI 1.03 PITIPWBKTYAGSP-XBTDCMMSSA-N 927 SMILES_CANONICAL CACTVS 3.385 "CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3" 927 SMILES CACTVS 3.385 "CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3" 927 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C" 927 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C" # 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 927 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}benzamide" 927 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[3-methylbut-2-enyl-[methyl-(4-pyridin-4-ylcyclohexyl)carbamoyl]amino]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 927 "Create component" 2017-03-29 RCSB 927 "Initial release" 2017-06-07 RCSB #