data_BJV # _chem_comp.id BJV _chem_comp.name "N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H42 Cl N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-08 _chem_comp.pdbx_modified_date 2017-12-15 _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 688.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJV _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 5QCI _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 BJV C2 C1 C 0 1 N N N -0.403 -2.992 -30.832 -3.156 6.952 -0.874 C2 BJV 1 BJV C6 C2 C 0 1 N N N 0.686 -4.820 -31.746 -2.418 7.983 1.158 C6 BJV 2 BJV C5 C3 C 0 1 N N N 1.448 -4.891 -30.430 -3.106 6.888 1.978 C5 BJV 3 BJV C3 C4 C 0 1 N N N -0.062 -3.307 -29.392 -3.852 5.847 -0.075 C3 BJV 4 BJV C15 C5 C 0 1 N N N 1.430 -3.617 -27.109 -3.535 3.228 1.228 C15 BJV 5 BJV C22 C6 C 0 1 Y N N -0.837 -5.958 -24.462 -3.048 -1.073 0.670 C22 BJV 6 BJV C13 C7 C 0 1 N N N 1.223 -4.865 -27.977 -3.741 4.551 1.969 C13 BJV 7 BJV C17 C8 C 0 1 N N N 1.787 -3.953 -25.659 -4.162 2.089 2.034 C17 BJV 8 BJV C23 C9 C 0 1 Y N N 0.192 -6.935 -24.401 -4.256 -0.877 -0.014 C23 BJV 9 BJV C24 C10 C 0 1 Y N N 1.303 -6.308 -24.833 -4.796 0.291 0.410 C24 BJV 10 BJV C30 C11 C 0 1 N N N 2.664 -6.937 -24.942 -6.104 0.856 -0.084 C30 BJV 11 BJV C31 C12 C 0 1 N N N 2.579 -8.430 -24.624 -6.471 0.170 -1.406 C31 BJV 12 BJV C33 C13 C 0 1 N N N 0.198 -8.368 -23.968 -4.891 -1.771 -1.053 C33 BJV 13 BJV C39 C14 C 0 1 Y N N -2.262 -6.079 -24.126 -2.131 -2.229 0.514 C39 BJV 14 BJV C45 C15 C 0 1 N N N 1.658 -11.354 -23.216 -7.650 -2.746 -3.132 C45 BJV 15 BJV C49 C16 C 0 1 Y N N -2.873 -7.315 -24.308 -0.757 -2.046 0.618 C49 BJV 16 BJV C50 C17 C 0 1 Y N N -4.220 -7.499 -24.019 0.100 -3.137 0.469 C50 BJV 17 BJV C51 C18 C 0 1 Y N N -4.959 -6.410 -23.541 -0.429 -4.407 0.217 C51 BJV 18 BJV C52 C19 C 0 1 Y N N -4.360 -5.172 -23.360 -1.796 -4.578 0.115 C52 BJV 19 BJV C53 C20 C 0 1 Y N N -3.015 -5.008 -23.654 -2.647 -3.501 0.267 C53 BJV 20 BJV C62 C21 C 0 1 N N N -4.787 -8.795 -24.232 1.517 -2.957 0.575 C62 BJV 21 BJV C64 C22 C 0 1 N N N -5.124 -9.924 -24.433 2.679 -2.810 0.661 C64 BJV 22 BJV C66 C23 C 0 1 Y N N -5.463 -11.303 -24.646 4.095 -2.631 0.767 C66 BJV 23 BJV C68 C24 C 0 1 Y N N -4.473 -12.284 -24.687 4.954 -3.724 0.618 C68 BJV 24 BJV C69 C25 C 0 1 Y N N -4.817 -13.609 -24.899 6.316 -3.547 0.720 C69 BJV 25 BJV C70 C26 C 0 1 Y N N -6.153 -13.952 -25.068 6.837 -2.283 0.971 C70 BJV 26 BJV C71 C27 C 0 1 Y N N -7.158 -12.982 -25.030 5.989 -1.194 1.119 C71 BJV 27 BJV C72 C28 C 0 1 Y N N -6.798 -11.657 -24.816 4.625 -1.361 1.013 C72 BJV 28 BJV C81 C29 C 0 1 N N N -5.605 -16.262 -25.412 8.996 -3.277 0.914 C81 BJV 29 BJV C83 C30 C 0 1 N N N -8.606 -13.366 -25.208 6.560 0.173 1.391 C83 BJV 30 BJV C87 C31 C 0 1 N N N -9.381 -14.560 -23.231 7.604 2.100 0.361 C87 BJV 31 BJV C89 C32 C 0 1 Y N N -9.911 -14.466 -21.821 8.083 2.672 -0.948 C89 BJV 32 BJV C91 C33 C 0 1 Y N N -9.054 -14.615 -20.726 9.379 2.443 -1.370 C91 BJV 33 BJV C92 C34 C 0 1 Y N N -9.541 -14.530 -19.433 9.818 2.967 -2.571 C92 BJV 34 BJV C93 C35 C 0 1 Y N N -10.885 -14.297 -19.211 8.961 3.721 -3.351 C93 BJV 35 BJV C94 C36 C 0 1 Y N N -11.741 -14.149 -20.284 7.665 3.950 -2.929 C94 BJV 36 BJV C95 C37 C 0 1 Y N N -11.258 -14.233 -21.581 7.224 3.421 -1.730 C95 BJV 37 BJV N19 N1 N 0 1 Y N N 0.957 -5.034 -25.141 -3.965 0.823 1.325 N19 BJV 38 BJV N21 N2 N 0 1 Y N N -0.373 -4.798 -24.925 -2.871 -0.043 1.474 N21 BJV 39 BJV N32 N3 N 0 1 N N N 1.586 -8.655 -23.557 -6.262 -1.279 -1.273 N32 BJV 40 BJV N4 N4 N 0 1 N N N 0.538 -4.647 -29.285 -3.139 5.645 1.195 N4 BJV 41 BJV N85 N5 N 0 1 N N N -9.316 -13.268 -23.922 7.038 0.763 0.134 N85 BJV 42 BJV O1 O1 O 0 1 N N N -0.570 -4.172 -31.598 -3.106 8.144 -0.085 O1 BJV 43 BJV O43 O2 O 0 1 N N N 0.991 -9.632 -21.393 -8.660 -1.561 -0.964 O43 BJV 44 BJV O47 O3 O 0 1 N N N 3.326 -9.678 -22.162 -7.115 -3.462 -0.618 O47 BJV 45 BJV O79 O4 O 0 1 N N N -6.592 -15.231 -25.281 8.181 -2.114 1.077 O79 BJV 46 BJV S41 S1 S 0 1 N N N 1.934 -9.798 -22.456 -7.537 -2.332 -1.369 S41 BJV 47 BJV CL6 CL1 CL 0 0 N N N -6.654 -6.590 -23.165 0.632 -5.768 0.031 CL6 BJV 48 BJV H1 H1 H 0 1 N N N 0.411 -2.395 -31.269 -2.143 6.638 -1.124 H1 BJV 49 BJV H2 H2 H 0 1 N N N -1.338 -2.413 -30.859 -3.714 7.145 -1.790 H2 BJV 50 BJV H3 H3 H 0 1 N N N 0.517 -5.843 -32.115 -2.442 8.922 1.712 H3 BJV 51 BJV H4 H4 H 0 1 N N N 1.290 -4.262 -32.477 -1.383 7.699 0.967 H4 BJV 52 BJV H5 H5 H 0 1 N N N 1.899 -5.889 -30.327 -2.551 6.722 2.901 H5 BJV 53 BJV H6 H6 H 0 1 N N N 2.241 -4.129 -30.430 -4.124 7.196 2.214 H6 BJV 54 BJV H7 H7 H 0 1 N N N 0.653 -2.559 -29.018 -4.882 6.139 0.129 H7 BJV 55 BJV H8 H8 H 0 1 N N N -0.980 -3.272 -28.787 -3.842 4.921 -0.650 H8 BJV 56 BJV H9 H9 H 0 1 N N N 2.246 -3.020 -27.542 -4.008 3.283 0.247 H9 BJV 57 BJV H10 H10 H 0 1 N N N 0.501 -3.028 -27.114 -2.467 3.043 1.107 H10 BJV 58 BJV H11 H11 H 0 1 N N N 0.622 -5.582 -27.398 -4.808 4.737 2.090 H11 BJV 59 BJV H12 H12 H 0 1 N N N 2.212 -5.299 -28.184 -3.269 4.496 2.949 H12 BJV 60 BJV H13 H13 H 0 1 N N N 2.843 -4.259 -25.613 -3.690 2.034 3.014 H13 BJV 61 BJV H14 H14 H 0 1 N N N 1.637 -3.058 -25.037 -5.230 2.275 2.155 H14 BJV 62 BJV H15 H15 H 0 1 N N N 3.046 -6.804 -25.965 -6.885 0.668 0.653 H15 BJV 63 BJV H16 H16 H 0 1 N N N 3.347 -6.452 -24.230 -6.002 1.929 -0.245 H16 BJV 64 BJV H17 H17 H 0 1 N N N 2.276 -8.980 -25.527 -7.517 0.368 -1.641 H17 BJV 65 BJV H18 H18 H 0 1 N N N 3.563 -8.789 -24.289 -5.838 0.558 -2.205 H18 BJV 66 BJV H19 H19 H 0 1 N N N -0.491 -8.516 -23.123 -4.324 -1.720 -1.982 H19 BJV 67 BJV H20 H20 H 0 1 N N N -0.098 -9.022 -24.802 -4.919 -2.799 -0.690 H20 BJV 68 BJV H21 H21 H 0 1 N N N 1.884 -12.158 -22.500 -6.717 -3.205 -3.458 H21 BJV 69 BJV H22 H22 H 0 1 N N N 0.606 -11.427 -23.530 -8.473 -3.443 -3.289 H22 BJV 70 BJV H23 H23 H 0 1 N N N 2.311 -11.453 -24.096 -7.829 -1.838 -3.707 H23 BJV 71 BJV H24 H24 H 0 1 N N N -2.291 -8.145 -24.680 -0.354 -1.062 0.813 H24 BJV 72 BJV H25 H25 H 0 1 N N N -4.939 -4.339 -22.991 -2.202 -5.560 -0.081 H25 BJV 73 BJV H26 H26 H 0 1 N N N -2.549 -4.044 -23.516 -3.715 -3.643 0.191 H26 BJV 74 BJV H27 H27 H 0 1 N N N -3.437 -12.011 -24.553 4.549 -4.707 0.424 H27 BJV 75 BJV H28 H28 H 0 1 N N N -4.052 -14.370 -24.933 6.980 -4.391 0.606 H28 BJV 76 BJV H29 H29 H 0 1 N N N -7.562 -10.894 -24.781 3.966 -0.513 1.129 H29 BJV 77 BJV H30 H30 H 0 1 N N N -6.103 -17.228 -25.578 10.046 -3.003 1.022 H30 BJV 78 BJV H31 H31 H 0 1 N N N -4.950 -16.036 -26.266 8.733 -4.014 1.671 H31 BJV 79 BJV H32 H32 H 0 1 N N N -5.004 -16.313 -24.492 8.832 -3.699 -0.078 H32 BJV 80 BJV H33 H33 H 0 1 N N N -9.076 -12.688 -25.936 5.788 0.811 1.821 H33 BJV 81 BJV H34 H34 H 0 1 N N N -8.665 -14.400 -25.579 7.391 0.087 2.092 H34 BJV 82 BJV H35 H35 H 0 1 N N N -10.039 -15.229 -23.806 8.442 2.027 1.054 H35 BJV 83 BJV H36 H36 H 0 1 N N N -8.367 -14.986 -23.194 6.839 2.751 0.784 H36 BJV 84 BJV H37 H37 H 0 1 N N N -8.002 -14.798 -20.891 10.049 1.854 -0.761 H37 BJV 85 BJV H38 H38 H 0 1 N N N -8.869 -14.646 -18.596 10.831 2.789 -2.900 H38 BJV 86 BJV H39 H39 H 0 1 N N N -11.264 -14.231 -18.202 9.304 4.131 -4.289 H39 BJV 87 BJV H40 H40 H 0 1 N N N -12.792 -13.967 -20.112 6.995 4.539 -3.538 H40 BJV 88 BJV H41 H41 H 0 1 N N N -11.937 -14.116 -22.413 6.210 3.597 -1.403 H41 BJV 89 BJV H43 H43 H 0 1 N N N -8.837 -12.613 -23.338 7.709 0.159 -0.317 H43 BJV 90 # 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 BJV C6 O1 SING N N 1 BJV C6 C5 SING N N 2 BJV O1 C2 SING N N 3 BJV C2 C3 SING N N 4 BJV C5 N4 SING N N 5 BJV C3 N4 SING N N 6 BJV N4 C13 SING N N 7 BJV C13 C15 SING N N 8 BJV C15 C17 SING N N 9 BJV C17 N19 SING N N 10 BJV C81 O79 SING N N 11 BJV O79 C70 SING N N 12 BJV C83 C71 SING N N 13 BJV C83 N85 SING N N 14 BJV N19 N21 SING Y N 15 BJV N19 C24 SING Y N 16 BJV C70 C71 DOUB Y N 17 BJV C70 C69 SING Y N 18 BJV C71 C72 SING Y N 19 BJV C30 C24 SING N N 20 BJV C30 C31 SING N N 21 BJV N21 C22 DOUB Y N 22 BJV C69 C68 DOUB Y N 23 BJV C24 C23 DOUB Y N 24 BJV C72 C66 DOUB Y N 25 BJV C68 C66 SING Y N 26 BJV C66 C64 SING N N 27 BJV C31 N32 SING N N 28 BJV C22 C23 SING Y N 29 BJV C22 C39 SING N N 30 BJV C64 C62 TRIP N N 31 BJV C23 C33 SING N N 32 BJV C49 C39 DOUB Y N 33 BJV C49 C50 SING Y N 34 BJV C62 C50 SING N N 35 BJV C39 C53 SING Y N 36 BJV C50 C51 DOUB Y N 37 BJV C33 N32 SING N N 38 BJV N85 C87 SING N N 39 BJV C53 C52 DOUB Y N 40 BJV N32 S41 SING N N 41 BJV C51 C52 SING Y N 42 BJV C51 CL6 SING N N 43 BJV C87 C89 SING N N 44 BJV C45 S41 SING N N 45 BJV S41 O47 DOUB N N 46 BJV S41 O43 DOUB N N 47 BJV C89 C95 DOUB Y N 48 BJV C89 C91 SING Y N 49 BJV C95 C94 SING Y N 50 BJV C91 C92 DOUB Y N 51 BJV C94 C93 DOUB Y N 52 BJV C92 C93 SING Y N 53 BJV C2 H1 SING N N 54 BJV C2 H2 SING N N 55 BJV C6 H3 SING N N 56 BJV C6 H4 SING N N 57 BJV C5 H5 SING N N 58 BJV C5 H6 SING N N 59 BJV C3 H7 SING N N 60 BJV C3 H8 SING N N 61 BJV C15 H9 SING N N 62 BJV C15 H10 SING N N 63 BJV C13 H11 SING N N 64 BJV C13 H12 SING N N 65 BJV C17 H13 SING N N 66 BJV C17 H14 SING N N 67 BJV C30 H15 SING N N 68 BJV C30 H16 SING N N 69 BJV C31 H17 SING N N 70 BJV C31 H18 SING N N 71 BJV C33 H19 SING N N 72 BJV C33 H20 SING N N 73 BJV C45 H21 SING N N 74 BJV C45 H22 SING N N 75 BJV C45 H23 SING N N 76 BJV C49 H24 SING N N 77 BJV C52 H25 SING N N 78 BJV C53 H26 SING N N 79 BJV C68 H27 SING N N 80 BJV C69 H28 SING N N 81 BJV C72 H29 SING N N 82 BJV C81 H30 SING N N 83 BJV C81 H31 SING N N 84 BJV C81 H32 SING N N 85 BJV C83 H33 SING N N 86 BJV C83 H34 SING N N 87 BJV C87 H35 SING N N 88 BJV C87 H36 SING N N 89 BJV C91 H37 SING N N 90 BJV C92 H38 SING N N 91 BJV C93 H39 SING N N 92 BJV C94 H40 SING N N 93 BJV C95 H41 SING N N 94 BJV N85 H43 SING N N 95 # 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 BJV SMILES ACDLabs 12.01 "C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc(c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=O)=O" BJV InChI InChI 1.03 "InChI=1S/C37H42ClN5O4S/c1-46-36-14-10-28(23-32(36)26-39-25-29-7-4-3-5-8-29)9-11-30-24-31(12-13-34(30)38)37-33-27-42(48(2,44)45)18-15-35(33)43(40-37)17-6-16-41-19-21-47-22-20-41/h3-5,7-8,10,12-14,23-24,39H,6,15-22,25-27H2,1-2H3" BJV InChIKey InChI 1.03 XDJYRFZPTINNSF-UHFFFAOYSA-N BJV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O" BJV SMILES CACTVS 3.385 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O" BJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C" BJV SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)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 BJV "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine" BJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[5-[2-[2-chloranyl-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-methoxy-phenyl]methyl]-1-phenyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJV "Create component" 2017-08-08 RCSB BJV "Initial release" 2017-12-20 RCSB #