data_JYV # _chem_comp.id JYV _chem_comp.name "(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H39 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-23 _chem_comp.pdbx_modified_date 2019-01-11 _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 613.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYV _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 6MU6 _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 JYV C10 C1 C 0 1 N N N -47.686 -27.620 -12.831 4.510 -0.631 2.107 C10 JYV 1 JYV C11 C2 C 0 1 N N N -46.868 -26.409 -12.374 4.686 -1.534 0.883 C11 JYV 2 JYV C12 C3 C 0 1 N N N -45.657 -26.132 -13.211 5.502 -0.794 -0.179 C12 JYV 3 JYV C13 C4 C 0 1 N N N -44.831 -27.382 -13.362 4.752 0.467 -0.614 C13 JYV 4 JYV C14 C5 C 0 1 N N N -45.617 -28.591 -13.871 4.576 1.393 0.593 C14 JYV 5 JYV C15 C6 C 0 1 Y N N -53.577 -32.173 -16.490 -3.568 2.579 -0.917 C15 JYV 6 JYV C16 C7 C 0 1 Y N N -54.276 -32.270 -17.746 -4.729 3.253 -1.058 C16 JYV 7 JYV C17 C8 C 0 1 Y N N -55.606 -33.436 -16.021 -4.823 0.831 -1.502 C17 JYV 8 JYV C18 C9 C 0 1 N N N -56.729 -34.242 -15.317 -5.125 -0.611 -1.822 C18 JYV 9 JYV C19 C10 C 0 1 N N N -56.480 -36.441 -14.336 -6.048 -2.649 -0.898 C19 JYV 10 JYV C20 C11 C 0 1 N N N -55.021 -36.887 -14.083 -6.675 -3.249 0.363 C20 JYV 11 JYV C21 C12 C 0 1 N N R -45.353 -24.941 -13.730 5.710 -1.707 -1.390 C21 JYV 12 JYV C22 C13 C 0 1 Y N N -44.259 -24.833 -14.804 6.450 -2.948 -0.962 C22 JYV 13 JYV C23 C14 C 0 1 Y N N -44.444 -25.502 -16.167 5.869 -4.191 -1.129 C23 JYV 14 JYV C24 C15 C 0 1 Y N N -43.351 -25.393 -17.232 6.548 -5.329 -0.737 C24 JYV 15 JYV C25 C16 C 0 1 Y N N -42.079 -24.610 -16.935 7.808 -5.225 -0.178 C25 JYV 16 JYV C26 C17 C 0 1 Y N N -41.894 -23.937 -15.578 8.389 -3.981 -0.012 C26 JYV 17 JYV C27 C18 C 0 1 Y N N -42.987 -24.050 -14.512 7.712 -2.843 -0.408 C27 JYV 18 JYV C28 C19 C 0 1 N N N -45.781 -23.686 -12.972 6.494 -0.995 -2.412 C28 JYV 19 JYV C29 C20 C 0 1 N N N -48.361 -28.225 -16.371 1.227 6.547 0.240 C29 JYV 20 JYV C30 C21 C 0 1 N N N -57.718 -36.143 -16.359 -4.398 -1.393 0.351 C30 JYV 21 JYV C31 C22 C 0 1 N N N -54.464 -37.609 -15.338 -7.225 -4.641 0.046 C31 JYV 22 JYV C01 C23 C 0 1 Y N N -52.229 -31.446 -16.254 -2.300 3.231 -0.514 C01 JYV 23 JYV C02 C24 C 0 1 Y N N -51.591 -31.406 -14.797 -1.298 2.480 0.112 C02 JYV 24 JYV C03 C25 C 0 1 Y N N -50.400 -30.755 -14.563 -0.108 3.127 0.480 C03 JYV 25 JYV C04 C26 C 0 1 Y N N -49.682 -30.054 -15.751 0.031 4.492 0.210 C04 JYV 26 JYV C05 C27 C 0 1 Y N N -50.290 -30.089 -17.141 -1.012 5.157 -0.413 C05 JYV 27 JYV C06 C28 C 0 1 Y N N -51.123 -31.638 -12.626 0.003 0.924 1.065 C06 JYV 28 JYV C07 C29 C 0 1 Y N N -50.107 -30.906 -13.200 0.737 2.097 1.105 C07 JYV 29 JYV C08 C30 C 0 1 N N N -48.872 -30.359 -12.390 2.080 2.275 1.654 C08 JYV 30 JYV C09 C31 C 0 1 N N N -47.474 -30.196 -13.050 2.800 1.115 2.255 C09 JYV 31 JYV C32 C32 C 0 1 N N N -55.570 -39.148 -16.775 -9.015 -4.456 1.666 C32 JYV 32 JYV C33 C33 C 0 1 N N N -53.972 -39.948 -15.210 -8.152 -6.635 1.059 C33 JYV 33 JYV N34 N1 N 0 1 Y N N -51.554 -30.779 -17.373 -2.119 4.523 -0.753 N34 JYV 34 JYV N35 N2 N 0 1 Y N N -52.040 -31.949 -13.605 -1.187 1.158 0.482 N35 JYV 35 JYV N36 N3 N 0 1 N N N -46.934 -28.833 -13.249 3.921 0.644 1.673 N36 JYV 36 JYV N37 N4 N 0 1 Y N N -54.429 -32.910 -15.395 -3.664 1.280 -1.165 N37 JYV 37 JYV N38 N5 N 0 1 N N N -56.562 -35.680 -15.606 -5.520 -1.313 -0.594 N38 JYV 38 JYV N39 N6 N 0 1 N N N -46.099 -22.759 -12.406 7.100 -0.446 -3.201 N39 JYV 39 JYV N40 N7 N 0 1 N N N -55.030 -38.961 -15.439 -7.827 -5.216 1.256 N40 JYV 40 JYV O41 O1 O 0 1 N N N -49.013 -30.065 -11.252 2.609 3.369 1.622 O41 JYV 41 JYV O42 O2 O 0 1 N N N -46.855 -31.146 -13.395 2.377 0.596 3.267 O42 JYV 42 JYV O43 O3 O 0 1 N N N -48.474 -29.378 -15.583 1.168 5.154 0.552 O43 JYV 43 JYV S44 S1 S 0 1 Y N N -55.557 -33.061 -17.509 -5.968 2.098 -1.543 S44 JYV 44 JYV H1 H1 H 0 1 N N N -48.342 -27.909 -11.997 3.847 -1.113 2.826 H1 JYV 45 JYV H2 H2 H 0 1 N N N -48.299 -27.301 -13.686 5.480 -0.446 2.568 H2 JYV 46 JYV H3 H3 H 0 1 N N N -47.518 -25.522 -12.405 5.210 -2.444 1.175 H3 JYV 47 JYV H4 H4 H 0 1 N N N -46.539 -26.586 -11.340 3.708 -1.791 0.477 H4 JYV 48 JYV H5 H5 H 0 1 N N N -46.221 -26.390 -14.120 6.471 -0.516 0.236 H5 JYV 49 JYV H6 H6 H 0 1 N N N -44.017 -27.175 -14.073 5.322 0.981 -1.387 H6 JYV 50 JYV H7 H7 H 0 1 N N N -44.405 -27.635 -12.380 3.773 0.191 -1.006 H7 JYV 51 JYV H8 H8 H 0 1 N N N -45.778 -28.454 -14.951 5.552 1.743 0.931 H8 JYV 52 JYV H9 H9 H 0 1 N N N -44.999 -29.485 -13.703 3.958 2.246 0.313 H9 JYV 53 JYV H10 H10 H 0 1 N N N -53.950 -31.856 -18.689 -4.873 4.311 -0.900 H10 JYV 54 JYV H13 H13 H 0 1 N N N -56.672 -34.078 -14.231 -5.939 -0.659 -2.546 H13 JYV 55 JYV H14 H14 H 0 1 N N N -57.709 -33.905 -15.688 -4.237 -1.084 -2.241 H14 JYV 56 JYV H15 H15 H 0 1 N N N -57.127 -37.328 -14.400 -5.237 -3.291 -1.240 H15 JYV 57 JYV H16 H16 H 0 1 N N N -56.815 -35.802 -13.506 -6.805 -2.572 -1.678 H16 JYV 58 JYV H17 H17 H 0 1 N N N -54.402 -36.004 -13.866 -5.918 -3.326 1.143 H17 JYV 59 JYV H18 H18 H 0 1 N N N -54.993 -37.574 -13.225 -7.486 -2.607 0.706 H18 JYV 60 JYV H19 H19 H 0 1 N N N -46.190 -24.914 -14.443 4.741 -1.986 -1.805 H19 JYV 61 JYV H20 H20 H 0 1 N N N -45.349 -26.053 -16.378 4.885 -4.273 -1.566 H20 JYV 62 JYV H21 H21 H 0 1 N N N -43.481 -25.870 -18.192 6.094 -6.301 -0.867 H21 JYV 63 JYV H22 H22 H 0 1 N N N -41.307 -24.531 -17.686 8.338 -6.114 0.129 H22 JYV 64 JYV H23 H23 H 0 1 N N N -40.992 -23.381 -15.370 9.373 -3.900 0.425 H23 JYV 65 JYV H24 H24 H 0 1 N N N -42.855 -23.574 -13.552 8.168 -1.872 -0.282 H24 JYV 66 JYV H25 H25 H 0 1 N N N -47.387 -27.748 -16.186 2.185 6.952 0.565 H25 JYV 67 JYV H26 H26 H 0 1 N N N -48.439 -28.498 -17.434 1.122 6.682 -0.837 H26 JYV 68 JYV H27 H27 H 0 1 N N N -49.168 -27.524 -16.112 0.419 7.069 0.752 H27 JYV 69 JYV H28 H28 H 0 1 N N N -57.606 -37.215 -16.581 -4.071 -0.386 0.613 H28 JYV 70 JYV H29 H29 H 0 1 N N N -58.630 -35.985 -15.764 -4.717 -1.917 1.252 H29 JYV 71 JYV H30 H30 H 0 1 N N N -57.792 -35.579 -17.301 -3.572 -1.934 -0.111 H30 JYV 72 JYV H31 H31 H 0 1 N N N -54.733 -37.035 -16.237 -7.982 -4.564 -0.735 H31 JYV 73 JYV H32 H32 H 0 1 N N N -53.369 -37.678 -15.261 -6.414 -5.283 -0.297 H32 JYV 74 JYV H33 H33 H 0 1 N N N -49.785 -29.601 -17.962 -0.916 6.212 -0.628 H33 JYV 75 JYV H34 H34 H 0 1 N N N -51.189 -31.920 -11.586 0.334 -0.032 1.444 H34 JYV 76 JYV H35 H35 H 0 1 N N N -55.996 -40.158 -16.861 -9.754 -4.476 0.865 H35 JYV 77 JYV H36 H36 H 0 1 N N N -56.356 -38.401 -16.960 -9.441 -4.903 2.564 H36 JYV 78 JYV H37 H37 H 0 1 N N N -54.766 -39.026 -17.516 -8.733 -3.424 1.873 H37 JYV 79 JYV H38 H38 H 0 1 N N N -54.393 -40.962 -15.285 -7.242 -7.188 0.824 H38 JYV 80 JYV H39 H39 H 0 1 N N N -53.183 -39.822 -15.966 -8.597 -7.036 1.970 H39 JYV 81 JYV H40 H40 H 0 1 N N N -53.545 -39.802 -14.207 -8.860 -6.735 0.235 H40 JYV 82 JYV H41 H41 H 0 1 N N N -52.881 -32.474 -13.478 -1.873 0.486 0.342 H41 JYV 83 # 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 JYV C10 C11 SING N N 1 JYV C10 N36 SING N N 2 JYV C11 C12 SING N N 3 JYV C12 C13 SING N N 4 JYV C12 C21 SING N N 5 JYV C13 C14 SING N N 6 JYV C14 N36 SING N N 7 JYV C15 C16 DOUB Y N 8 JYV C15 C01 SING N N 9 JYV C15 N37 SING Y N 10 JYV C16 S44 SING Y N 11 JYV C17 C18 SING N N 12 JYV C17 N37 DOUB Y N 13 JYV C17 S44 SING Y N 14 JYV C18 N38 SING N N 15 JYV C19 C20 SING N N 16 JYV C19 N38 SING N N 17 JYV C20 C31 SING N N 18 JYV C21 C22 SING N N 19 JYV C21 C28 SING N N 20 JYV C22 C23 DOUB Y N 21 JYV C22 C27 SING Y N 22 JYV C23 C24 SING Y N 23 JYV C24 C25 DOUB Y N 24 JYV C25 C26 SING Y N 25 JYV C26 C27 DOUB Y N 26 JYV C28 N39 TRIP N N 27 JYV C29 O43 SING N N 28 JYV C30 N38 SING N N 29 JYV C31 N40 SING N N 30 JYV C01 C02 DOUB Y N 31 JYV C01 N34 SING Y N 32 JYV C02 C03 SING Y N 33 JYV C02 N35 SING Y N 34 JYV C03 C04 DOUB Y N 35 JYV C03 C07 SING Y N 36 JYV C04 C05 SING Y N 37 JYV C04 O43 SING N N 38 JYV C05 N34 DOUB Y N 39 JYV C06 C07 DOUB Y N 40 JYV C06 N35 SING Y N 41 JYV C07 C08 SING N N 42 JYV C08 C09 SING N N 43 JYV C08 O41 DOUB N N 44 JYV C09 N36 SING N N 45 JYV C09 O42 DOUB N N 46 JYV C32 N40 SING N N 47 JYV C33 N40 SING N N 48 JYV C10 H1 SING N N 49 JYV C10 H2 SING N N 50 JYV C11 H3 SING N N 51 JYV C11 H4 SING N N 52 JYV C12 H5 SING N N 53 JYV C13 H6 SING N N 54 JYV C13 H7 SING N N 55 JYV C14 H8 SING N N 56 JYV C14 H9 SING N N 57 JYV C16 H10 SING N N 58 JYV C18 H13 SING N N 59 JYV C18 H14 SING N N 60 JYV C19 H15 SING N N 61 JYV C19 H16 SING N N 62 JYV C20 H17 SING N N 63 JYV C20 H18 SING N N 64 JYV C21 H19 SING N N 65 JYV C23 H20 SING N N 66 JYV C24 H21 SING N N 67 JYV C25 H22 SING N N 68 JYV C26 H23 SING N N 69 JYV C27 H24 SING N N 70 JYV C29 H25 SING N N 71 JYV C29 H26 SING N N 72 JYV C29 H27 SING N N 73 JYV C30 H28 SING N N 74 JYV C30 H29 SING N N 75 JYV C30 H30 SING N N 76 JYV C31 H31 SING N N 77 JYV C31 H32 SING N N 78 JYV C05 H33 SING N N 79 JYV C06 H34 SING N N 80 JYV C32 H35 SING N N 81 JYV C32 H36 SING N N 82 JYV C32 H37 SING N N 83 JYV C33 H38 SING N N 84 JYV C33 H39 SING N N 85 JYV C33 H40 SING N N 86 JYV N35 H41 SING N N 87 # 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 JYV SMILES ACDLabs 12.01 "C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N" JYV InChI InChI 1.03 "InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1" JYV InChIKey InChI 1.03 SZUBSUMMJMHMJF-DEOSSOPVSA-N JYV SMILES_CANONICAL CACTVS 3.385 "COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13" JYV SMILES CACTVS 3.385 "COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5ccccc5)c13" JYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c(cn2)OC" JYV SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)c(cn2)OC" # 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 JYV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile" JYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methyl-amino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]-2-oxidanylidene-ethanoyl]piperidin-4-yl]-2-phenyl-ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JYV "Create component" 2018-10-23 RCSB JYV "Initial release" 2019-01-16 RCSB #