data_79B # _chem_comp.id 79B _chem_comp.name "11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H34 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-15 _chem_comp.pdbx_modified_date 2017-10-20 _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 518.649 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79B _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 5LVX _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 79B C2 C1 C 0 1 N N N -0.710 -28.583 -24.221 14.596 -0.778 0.468 C2 79B 1 79B C3 C2 C 0 1 N N N -0.697 -27.134 -23.758 13.180 -0.947 0.957 C3 79B 2 79B C4 C3 C 0 1 N N N 0.652 -26.631 -23.256 12.219 -0.263 -0.018 C4 79B 3 79B C5 C4 C 0 1 N N N 0.909 -27.076 -21.818 10.782 -0.435 0.478 C5 79B 4 79B C6 C5 C 0 1 N N N 1.771 -28.325 -21.782 9.821 0.248 -0.497 C6 79B 5 79B C7 C6 C 0 1 N N N 1.362 -29.264 -20.663 8.384 0.077 -0.001 C7 79B 6 79B C8 C7 C 0 1 N N N 2.375 -30.400 -20.650 7.423 0.760 -0.976 C8 79B 7 79B C11 C8 C 0 1 N N N 1.720 -33.349 -21.501 3.642 1.107 -0.979 C11 79B 8 79B C12 C9 C 0 1 N N N 1.113 -33.814 -22.399 2.539 0.975 -0.598 C12 79B 9 79B C15 C10 C 0 1 Y N N -0.669 -36.375 -24.023 -0.360 -0.042 1.481 C15 79B 10 79B C16 C11 C 0 1 Y N N -0.577 -35.960 -25.328 -1.413 0.492 0.754 C16 79B 11 79B C17 C12 C 0 1 N N N -1.144 -36.671 -26.502 -2.904 0.453 1.019 C17 79B 12 79B C18 C13 C 0 1 N N R -0.339 -36.061 -27.650 -3.563 0.817 -0.328 C18 79B 13 79B C19 C14 C 0 1 N N N 0.055 -34.652 -27.172 -2.472 1.666 -1.013 C19 79B 14 79B C21 C15 C 0 1 Y N N 0.716 -34.037 -24.729 0.133 1.355 -0.859 C21 79B 15 79B N22 N1 N 0 1 N N N -1.158 -36.093 -28.895 -4.780 1.605 -0.116 N22 79B 16 79B C23 C16 C 0 1 Y N N -0.536 -36.647 -30.018 -6.001 0.974 -0.013 C23 79B 17 79B C27 C17 C 0 1 Y N N -0.570 -37.349 -32.308 -8.417 1.017 0.278 C27 79B 18 79B C30 C18 C 0 1 Y N N -3.236 -36.556 -32.618 -8.356 3.782 0.486 C30 79B 19 79B C31 C19 C 0 1 Y N N -2.589 -36.401 -31.392 -7.181 3.115 0.294 C31 79B 20 79B C32 C20 C 0 1 Y N N -1.245 -36.786 -31.222 -7.190 1.720 0.186 C32 79B 21 79B C33 C21 C 0 1 Y N N 2.813 -37.987 -30.927 -7.301 -2.443 -0.118 C33 79B 22 79B C34 C22 C 0 1 Y N N 3.353 -38.930 -31.801 -8.514 -3.135 -0.039 C34 79B 23 79B C35 C23 C 0 1 Y N N 4.703 -39.214 -31.732 -8.492 -4.514 -0.154 C35 79B 24 79B C36 C24 C 0 1 Y N N 5.505 -38.540 -30.811 -7.282 -5.158 -0.342 C36 79B 25 79B C38 C25 C 0 1 Y N N 3.659 -37.318 -30.045 -6.125 -3.165 -0.309 C38 79B 26 79B O1 O1 O 0 1 N N N 0.123 -28.982 -25.018 14.814 -0.169 -0.552 O1 79B 27 79B C9 C26 C 0 1 N N N 1.910 -31.554 -19.793 5.986 0.589 -0.481 C9 79B 28 79B C10 C27 C 0 1 N N N 2.419 -32.887 -20.276 5.025 1.272 -1.456 C10 79B 29 79B C13 C28 C 0 1 Y N N 0.613 -34.441 -23.392 1.194 0.815 -0.134 C13 79B 30 79B C20 C29 C 0 1 Y N N 0.098 -34.835 -25.686 -1.165 1.189 -0.415 C20 79B 31 79B C14 C30 C 0 1 Y N N -0.069 -35.606 -23.043 0.938 0.117 1.047 C14 79B 32 79B C29 C31 C 0 1 Y N N -2.530 -37.110 -33.700 -9.563 3.094 0.570 C29 79B 33 79B C28 C32 C 0 1 Y N N -1.208 -37.513 -33.542 -9.606 1.735 0.470 C28 79B 34 79B N26 N2 N 0 1 Y N N 0.713 -37.726 -32.172 -8.405 -0.318 0.173 N26 79B 35 79B C25 C33 C 0 1 Y N N 1.381 -37.600 -30.998 -7.268 -0.965 -0.007 C25 79B 36 79B N24 N3 N 0 1 Y N N 0.759 -37.050 -29.945 -6.095 -0.344 -0.105 N24 79B 37 79B N37 N4 N 0 1 Y N N 4.977 -37.611 -29.999 -6.154 -4.478 -0.413 N37 79B 38 79B H2 H2 H 0 1 N N N -1.003 -26.502 -24.605 12.941 -2.008 1.018 H2 79B 39 79B H3 H3 H 0 1 N N N -1.426 -27.030 -22.941 13.080 -0.494 1.943 H3 79B 40 79B H4 H4 H 0 1 N N N 1.447 -27.031 -23.903 12.458 0.798 -0.080 H4 79B 41 79B H5 H5 H 0 1 N N N 0.663 -25.532 -23.299 12.320 -0.716 -1.005 H5 79B 42 79B H6 H6 H 0 1 N N N 1.424 -26.268 -21.278 10.543 -1.497 0.539 H6 79B 43 79B H7 H7 H 0 1 N N N -0.053 -27.289 -21.330 10.682 0.018 1.464 H7 79B 44 79B H8 H8 H 0 1 N N N 1.673 -28.852 -22.742 10.060 1.310 -0.559 H8 79B 45 79B H9 H9 H 0 1 N N N 2.820 -28.029 -21.632 9.922 -0.205 -1.484 H9 79B 46 79B H10 H10 H 0 1 N N N 1.376 -28.733 -19.699 8.145 -0.985 0.060 H10 79B 47 79B H11 H11 H 0 1 N N N 0.353 -29.659 -20.850 8.284 0.530 0.985 H11 79B 48 79B H12 H12 H 0 1 N N N 2.523 -30.758 -21.680 7.662 1.822 -1.038 H12 79B 49 79B H13 H13 H 0 1 N N N 3.329 -30.023 -20.253 7.523 0.307 -1.963 H13 79B 50 79B H14 H14 H 0 1 N N N -1.198 -37.281 -23.767 -0.559 -0.582 2.395 H14 79B 51 79B H15 H15 H 0 1 N N N -2.219 -36.468 -26.613 -3.207 -0.547 1.331 H15 79B 52 79B H16 H16 H 0 1 N N N -0.982 -37.757 -26.431 -3.171 1.184 1.782 H16 79B 53 79B H17 H17 H 0 1 N N N 0.576 -36.654 -27.798 -3.778 -0.080 -0.909 H17 79B 54 79B H18 H18 H 0 1 N N N 1.037 -34.355 -27.568 -2.480 1.495 -2.090 H18 79B 55 79B H19 H19 H 0 1 N N N -0.699 -33.905 -27.462 -2.624 2.723 -0.797 H19 79B 56 79B H20 H20 H 0 1 N N N 1.254 -33.142 -25.006 0.326 1.896 -1.773 H20 79B 57 79B H21 H21 H 0 1 N N N -1.414 -35.152 -29.118 -4.726 2.571 -0.047 H21 79B 58 79B H22 H22 H 0 1 N N N -4.266 -36.254 -32.734 -8.349 4.858 0.569 H22 79B 59 79B H23 H23 H 0 1 N N N -3.129 -35.978 -30.558 -6.251 3.659 0.225 H23 79B 60 79B H24 H24 H 0 1 N N N 2.724 -39.431 -32.522 -9.444 -2.606 0.108 H24 79B 61 79B H25 H25 H 0 1 N N N 5.136 -39.955 -32.388 -9.409 -5.081 -0.098 H25 79B 62 79B H26 H26 H 0 1 N N N 6.559 -38.768 -30.751 -7.261 -6.234 -0.432 H26 79B 63 79B H27 H27 H 0 1 N N N 3.257 -36.558 -29.392 -5.181 -2.644 -0.372 H27 79B 64 79B H28 H28 H 0 1 N N N 2.267 -31.394 -18.765 5.747 -0.473 -0.419 H28 79B 65 79B H29 H29 H 0 1 N N N 0.810 -31.575 -19.800 5.885 1.041 0.506 H29 79B 66 79B H30 H30 H 0 1 N N N 2.268 -33.632 -19.481 5.125 0.819 -2.442 H30 79B 67 79B H31 H31 H 0 1 N N N 3.493 -32.797 -20.495 5.264 2.333 -1.517 H31 79B 68 79B H32 H32 H 0 1 N N N -0.129 -35.908 -22.008 1.755 -0.298 1.620 H32 79B 69 79B H33 H33 H 0 1 N N N -3.016 -37.223 -34.658 -10.480 3.645 0.718 H33 79B 70 79B H34 H34 H 0 1 N N N -0.674 -37.952 -34.372 -10.550 1.215 0.537 H34 79B 71 79B O2 O2 O 0 1 N Y N -1.678 -29.373 -23.738 15.615 -1.299 1.170 O2 79B 72 79B H1 H1 H 0 1 N N N -1.594 -30.242 -24.112 16.505 -1.165 0.817 H1 79B 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 79B C29 C28 DOUB Y N 1 79B C29 C30 SING Y N 2 79B C28 C27 SING Y N 3 79B C30 C31 DOUB Y N 4 79B C27 N26 DOUB Y N 5 79B C27 C32 SING Y N 6 79B N26 C25 SING Y N 7 79B C34 C35 DOUB Y N 8 79B C34 C33 SING Y N 9 79B C35 C36 SING Y N 10 79B C31 C32 SING Y N 11 79B C32 C23 DOUB Y N 12 79B C25 C33 SING N N 13 79B C25 N24 DOUB Y N 14 79B C33 C38 DOUB Y N 15 79B C36 N37 DOUB Y N 16 79B C38 N37 SING Y N 17 79B C23 N24 SING Y N 18 79B C23 N22 SING N N 19 79B N22 C18 SING N N 20 79B C18 C19 SING N N 21 79B C18 C17 SING N N 22 79B C19 C20 SING N N 23 79B C17 C16 SING N N 24 79B C20 C16 DOUB Y N 25 79B C20 C21 SING Y N 26 79B C16 C15 SING Y N 27 79B O1 C2 DOUB N N 28 79B C21 C13 DOUB Y N 29 79B C2 C3 SING N N 30 79B C15 C14 DOUB Y N 31 79B C3 C4 SING N N 32 79B C13 C14 SING Y N 33 79B C13 C12 SING N N 34 79B C4 C5 SING N N 35 79B C12 C11 TRIP N N 36 79B C5 C6 SING N N 37 79B C6 C7 SING N N 38 79B C11 C10 SING N N 39 79B C7 C8 SING N N 40 79B C8 C9 SING N N 41 79B C10 C9 SING N N 42 79B C3 H2 SING N N 43 79B C3 H3 SING N N 44 79B C4 H4 SING N N 45 79B C4 H5 SING N N 46 79B C5 H6 SING N N 47 79B C5 H7 SING N N 48 79B C6 H8 SING N N 49 79B C6 H9 SING N N 50 79B C7 H10 SING N N 51 79B C7 H11 SING N N 52 79B C8 H12 SING N N 53 79B C8 H13 SING N N 54 79B C15 H14 SING N N 55 79B C17 H15 SING N N 56 79B C17 H16 SING N N 57 79B C18 H17 SING N N 58 79B C19 H18 SING N N 59 79B C19 H19 SING N N 60 79B C21 H20 SING N N 61 79B N22 H21 SING N N 62 79B C30 H22 SING N N 63 79B C31 H23 SING N N 64 79B C34 H24 SING N N 65 79B C35 H25 SING N N 66 79B C36 H26 SING N N 67 79B C38 H27 SING N N 68 79B C9 H28 SING N N 69 79B C9 H29 SING N N 70 79B C10 H30 SING N N 71 79B C10 H31 SING N N 72 79B C14 H32 SING N N 73 79B C29 H33 SING N N 74 79B C28 H34 SING N N 75 79B C2 O2 SING N N 76 79B O2 H1 SING N N 77 # 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 79B InChI InChI 1.03 "InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1" 79B InChIKey InChI 1.03 OOVVDXXXFLHSBX-MUUNZHRXSA-N 79B SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" 79B SMILES CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" 79B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O" 79B SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=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 79B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79B "Create component" 2016-09-15 EBI 79B "Initial release" 2017-10-25 RCSB #