data_BFV # _chem_comp.id BFV _chem_comp.name "N-benzyl-1-{3-[(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]phenyl}methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H40 Cl N5 O3 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 658.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFV _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 5QC8 _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 BFV C1 C1 C 0 1 N N N -5.780 -21.856 -60.143 -7.042 -4.184 -0.852 C1 BFV 1 BFV C13 C2 C 0 1 N N N -3.908 -22.621 -61.525 -6.862 -3.032 1.271 C13 BFV 2 BFV C15 C3 C 0 1 N N N -2.772 -21.729 -61.086 -5.955 -1.937 0.706 C15 BFV 3 BFV C17 C4 C 0 1 N N N -1.387 -22.328 -61.263 -5.002 -1.450 1.799 C17 BFV 4 BFV C22 C5 C 0 1 Y N N -0.691 -24.152 -58.324 -2.410 0.578 0.294 C22 BFV 5 BFV C23 C6 C 0 1 Y N N -0.558 -25.214 -59.246 -3.344 1.550 0.678 C23 BFV 6 BFV C24 C7 C 0 1 Y N N -0.800 -24.663 -60.464 -4.391 0.919 1.263 C24 BFV 7 BFV C3 C8 C 0 1 N N N -5.234 -20.621 -62.136 -8.817 -4.376 0.781 C3 BFV 8 BFV C30 C9 C 0 1 N N N -0.779 -25.402 -61.767 -5.616 1.617 1.800 C30 BFV 9 BFV C31 C10 C 0 1 N N N -0.536 -26.887 -61.510 -5.292 3.102 1.998 C31 BFV 10 BFV C33 C11 C 0 1 N N N -0.227 -26.635 -59.075 -3.255 3.046 0.500 C33 BFV 11 BFV C39 C12 C 0 1 Y N N -0.532 -24.156 -56.857 -1.115 0.830 -0.387 C39 BFV 12 BFV C4 C13 C 0 1 N N N -6.298 -19.727 -61.509 -9.781 -4.792 -0.336 C4 BFV 13 BFV C41 C14 C 0 1 Y N N 0.271 -23.199 -56.251 -1.005 1.863 -1.317 C41 BFV 14 BFV C42 C15 C 0 1 Y N N 0.439 -23.190 -54.881 0.199 2.100 -1.953 C42 BFV 15 BFV C43 C16 C 0 1 Y N N -0.205 -24.133 -54.106 1.301 1.317 -1.672 C43 BFV 16 BFV C44 C17 C 0 1 Y N N -1.018 -25.108 -54.680 1.204 0.278 -0.740 C44 BFV 17 BFV C45 C18 C 0 1 Y N N -1.174 -25.113 -56.067 -0.009 0.040 -0.092 C45 BFV 18 BFV C54 C19 C 0 1 N N N -1.675 -26.093 -53.878 2.346 -0.535 -0.449 C54 BFV 19 BFV C56 C20 C 0 1 N N N -2.269 -26.922 -53.262 3.282 -1.202 -0.209 C56 BFV 20 BFV C58 C21 C 0 1 Y N N -2.999 -27.862 -52.464 4.424 -2.014 0.082 C58 BFV 21 BFV C6 C22 C 0 1 N N N -7.239 -21.461 -60.186 -8.023 -4.601 -1.951 C6 BFV 22 BFV C60 C23 C 0 1 Y N N -3.568 -28.977 -53.067 5.642 -1.770 -0.558 C60 BFV 23 BFV C61 C24 C 0 1 Y N N -4.274 -29.905 -52.310 6.738 -2.557 -0.272 C61 BFV 24 BFV C62 C25 C 0 1 Y N N -4.398 -29.698 -50.943 6.634 -3.587 0.646 C62 BFV 25 BFV C63 C26 C 0 1 Y N N -3.833 -28.588 -50.338 5.431 -3.835 1.285 C63 BFV 26 BFV C64 C27 C 0 1 Y N N -3.134 -27.669 -51.092 4.328 -3.053 1.013 C64 BFV 27 BFV C71 C28 C 0 1 N N N -4.890 -31.114 -52.977 8.052 -2.295 -0.961 C71 BFV 28 BFV C75 C29 C 0 1 N N N -6.792 -31.046 -54.484 10.129 -1.060 -0.813 C75 BFV 29 BFV C77 C30 C 0 1 Y N N -7.529 -29.818 -54.999 10.906 -0.079 0.026 C77 BFV 30 BFV C79 C31 C 0 1 Y N N -6.977 -28.550 -54.870 11.759 -0.536 1.013 C79 BFV 31 BFV C80 C32 C 0 1 Y N N -7.650 -27.433 -55.343 12.472 0.364 1.783 C80 BFV 32 BFV C81 C33 C 0 1 Y N N -8.882 -27.566 -55.948 12.331 1.722 1.566 C81 BFV 33 BFV C82 C34 C 0 1 Y N N -9.443 -28.819 -56.081 11.478 2.180 0.579 C82 BFV 34 BFV C83 C35 C 0 1 Y N N -8.772 -29.938 -55.611 10.770 1.279 -0.195 C83 BFV 35 BFV C94 C36 C 0 1 N N N 0.652 -29.685 -59.798 -4.694 6.335 0.561 C94 BFV 36 BFV N19 N1 N 0 1 Y N N -1.066 -23.354 -60.272 -4.133 -0.402 1.258 N19 BFV 37 BFV N2 N2 N 0 1 N N N -5.247 -21.961 -61.501 -7.777 -3.500 0.221 N2 BFV 38 BFV N21 N3 N 0 1 Y N N -1.001 -23.008 -58.944 -2.885 -0.599 0.650 N21 BFV 39 BFV N32 N4 N 0 1 N N N 0.374 -27.039 -60.359 -4.582 3.604 0.813 N32 BFV 40 BFV N73 N5 N 0 1 N N N -5.355 -30.826 -54.335 8.839 -1.340 -0.170 N73 BFV 41 BFV O5 O1 O 0 1 N N N -7.502 -20.466 -61.204 -9.044 -5.426 -1.384 O5 BFV 42 BFV O92 O2 O 0 1 N N N 1.760 -28.471 -61.794 -6.658 4.607 0.034 O92 BFV 43 BFV O96 O3 O 0 1 N N N 2.502 -27.892 -59.524 -4.662 4.554 -1.426 O96 BFV 44 BFV S90 S1 S 0 1 N N N 1.448 -28.252 -60.420 -5.258 4.766 -0.154 S90 BFV 45 BFV CL52 CL1 CL 0 0 N N N 0.014 -24.110 -52.374 2.809 1.622 -2.477 CL52 BFV 46 BFV H1 H1 H 0 1 N N N -5.681 -22.828 -59.637 -6.549 -5.068 -0.449 H1 BFV 47 BFV H2 H2 H 0 1 N N N -5.213 -21.094 -59.588 -6.294 -3.509 -1.269 H2 BFV 48 BFV H3 H3 H 0 1 N N N -3.941 -23.493 -60.855 -6.252 -3.865 1.619 H3 BFV 49 BFV H4 H4 H 0 1 N N N -3.707 -22.956 -62.553 -7.439 -2.631 2.104 H4 BFV 50 BFV H5 H5 H 0 1 N N N -2.820 -20.800 -61.672 -5.378 -2.338 -0.127 H5 BFV 51 BFV H6 H6 H 0 1 N N N -2.911 -21.497 -60.020 -6.565 -1.104 0.358 H6 BFV 52 BFV H7 H7 H 0 1 N N N -1.328 -22.780 -62.264 -5.579 -1.049 2.632 H7 BFV 53 BFV H8 H8 H 0 1 N N N -0.645 -21.520 -61.181 -4.392 -2.283 2.147 H8 BFV 54 BFV H9 H9 H 0 1 N N N -5.438 -20.727 -63.212 -9.366 -3.841 1.556 H9 BFV 55 BFV H10 H10 H 0 1 N N N -4.245 -20.162 -61.994 -8.352 -5.263 1.210 H10 BFV 56 BFV H11 H11 H 0 1 N N N 0.027 -25.004 -62.401 -6.436 1.513 1.089 H11 BFV 57 BFV H12 H12 H 0 1 N N N -1.745 -25.272 -62.277 -5.899 1.174 2.754 H12 BFV 58 BFV H13 H13 H 0 1 N N N -1.493 -27.383 -61.290 -6.218 3.662 2.132 H13 BFV 59 BFV H14 H14 H 0 1 N N N -0.081 -27.345 -62.401 -4.662 3.223 2.879 H14 BFV 60 BFV H15 H15 H 0 1 N N N -1.134 -27.222 -58.870 -2.511 3.458 1.182 H15 BFV 61 BFV H16 H16 H 0 1 N N N 0.490 -26.769 -58.252 -2.984 3.282 -0.530 H16 BFV 62 BFV H17 H17 H 0 1 N N N -5.899 -19.295 -60.579 -10.520 -5.487 0.062 H17 BFV 63 BFV H18 H18 H 0 1 N N N -6.544 -18.918 -62.213 -10.285 -3.909 -0.729 H18 BFV 64 BFV H19 H19 H 0 1 N N N 0.768 -22.456 -56.856 -1.863 2.478 -1.541 H19 BFV 65 BFV H20 H20 H 0 1 N N N 1.072 -22.448 -54.417 0.277 2.901 -2.673 H20 BFV 66 BFV H21 H21 H 0 1 N N N -1.796 -25.863 -56.533 -0.090 -0.758 0.631 H21 BFV 67 BFV H22 H22 H 0 1 N N N -7.525 -21.051 -59.206 -8.476 -3.712 -2.391 H22 BFV 68 BFV H23 H23 H 0 1 N N N -7.843 -22.355 -60.399 -7.491 -5.157 -2.723 H23 BFV 69 BFV H24 H24 H 0 1 N N N -3.461 -29.124 -54.132 5.725 -0.967 -1.276 H24 BFV 70 BFV H25 H25 H 0 1 N N N -4.942 -30.412 -50.343 7.495 -4.200 0.866 H25 BFV 71 BFV H26 H26 H 0 1 N N N -3.940 -28.442 -49.273 5.357 -4.640 2.000 H26 BFV 72 BFV H27 H27 H 0 1 N N N -2.693 -26.803 -50.620 3.391 -3.245 1.515 H27 BFV 73 BFV H28 H28 H 0 1 N N N -5.746 -31.452 -52.375 8.605 -3.230 -1.057 H28 BFV 74 BFV H29 H29 H 0 1 N N N -4.136 -31.914 -53.024 7.866 -1.880 -1.952 H29 BFV 75 BFV H30 H30 H 0 1 N N N -7.209 -31.320 -53.503 9.958 -0.636 -1.803 H30 BFV 76 BFV H31 H31 H 0 1 N N N -6.949 -31.872 -55.193 10.696 -1.986 -0.908 H31 BFV 77 BFV H32 H32 H 0 1 N N N -6.014 -28.432 -54.396 11.869 -1.597 1.182 H32 BFV 78 BFV H33 H33 H 0 1 N N N -7.207 -26.454 -55.237 13.138 0.007 2.554 H33 BFV 79 BFV H34 H34 H 0 1 N N N -9.404 -26.695 -56.315 12.887 2.426 2.168 H34 BFV 80 BFV H35 H35 H 0 1 N N N -10.408 -28.929 -56.553 11.368 3.241 0.410 H35 BFV 81 BFV H36 H36 H 0 1 N N N -9.220 -30.914 -55.722 10.104 1.637 -0.966 H36 BFV 82 BFV H37 H37 H 0 1 N N N 0.403 -29.535 -58.737 -5.041 6.410 1.591 H37 BFV 83 BFV H38 H38 H 0 1 N N N -0.270 -29.869 -60.369 -3.605 6.372 0.540 H38 BFV 84 BFV H39 H39 H 0 1 N N N 1.324 -30.550 -59.898 -5.097 7.164 -0.020 H39 BFV 85 BFV H41 H41 H 0 1 N N N -4.870 -31.422 -54.975 8.969 -1.673 0.774 H41 BFV 86 # 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 BFV C3 C4 SING N N 1 BFV C3 N2 SING N N 2 BFV O92 S90 DOUB N N 3 BFV C30 C31 SING N N 4 BFV C30 C24 SING N N 5 BFV C13 N2 SING N N 6 BFV C13 C15 SING N N 7 BFV C31 N32 SING N N 8 BFV C4 O5 SING N N 9 BFV N2 C1 SING N N 10 BFV C17 C15 SING N N 11 BFV C17 N19 SING N N 12 BFV O5 C6 SING N N 13 BFV C24 N19 SING Y N 14 BFV C24 C23 DOUB Y N 15 BFV S90 N32 SING N N 16 BFV S90 C94 SING N N 17 BFV S90 O96 DOUB N N 18 BFV N32 C33 SING N N 19 BFV N19 N21 SING Y N 20 BFV C6 C1 SING N N 21 BFV C23 C33 SING N N 22 BFV C23 C22 SING Y N 23 BFV N21 C22 DOUB Y N 24 BFV C22 C39 SING N N 25 BFV C39 C41 DOUB Y N 26 BFV C39 C45 SING Y N 27 BFV C41 C42 SING Y N 28 BFV C82 C81 DOUB Y N 29 BFV C82 C83 SING Y N 30 BFV C45 C44 DOUB Y N 31 BFV C81 C80 SING Y N 32 BFV C83 C77 DOUB Y N 33 BFV C80 C79 DOUB Y N 34 BFV C77 C79 SING Y N 35 BFV C77 C75 SING N N 36 BFV C42 C43 DOUB Y N 37 BFV C44 C43 SING Y N 38 BFV C44 C54 SING N N 39 BFV C75 N73 SING N N 40 BFV N73 C71 SING N N 41 BFV C43 CL52 SING N N 42 BFV C54 C56 TRIP N N 43 BFV C56 C58 SING N N 44 BFV C60 C58 DOUB Y N 45 BFV C60 C61 SING Y N 46 BFV C71 C61 SING N N 47 BFV C58 C64 SING Y N 48 BFV C61 C62 DOUB Y N 49 BFV C64 C63 DOUB Y N 50 BFV C62 C63 SING Y N 51 BFV C1 H1 SING N N 52 BFV C1 H2 SING N N 53 BFV C13 H3 SING N N 54 BFV C13 H4 SING N N 55 BFV C15 H5 SING N N 56 BFV C15 H6 SING N N 57 BFV C17 H7 SING N N 58 BFV C17 H8 SING N N 59 BFV C3 H9 SING N N 60 BFV C3 H10 SING N N 61 BFV C30 H11 SING N N 62 BFV C30 H12 SING N N 63 BFV C31 H13 SING N N 64 BFV C31 H14 SING N N 65 BFV C33 H15 SING N N 66 BFV C33 H16 SING N N 67 BFV C4 H17 SING N N 68 BFV C4 H18 SING N N 69 BFV C41 H19 SING N N 70 BFV C42 H20 SING N N 71 BFV C45 H21 SING N N 72 BFV C6 H22 SING N N 73 BFV C6 H23 SING N N 74 BFV C60 H24 SING N N 75 BFV C62 H25 SING N N 76 BFV C63 H26 SING N N 77 BFV C64 H27 SING N N 78 BFV C71 H28 SING N N 79 BFV C71 H29 SING N N 80 BFV C75 H30 SING N N 81 BFV C75 H31 SING N N 82 BFV C79 H32 SING N N 83 BFV C80 H33 SING N N 84 BFV C81 H34 SING N N 85 BFV C82 H35 SING N N 86 BFV C83 H36 SING N N 87 BFV C94 H37 SING N N 88 BFV C94 H38 SING N N 89 BFV C94 H39 SING N N 90 BFV N73 H41 SING N N 91 # 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 BFV SMILES ACDLabs 12.01 "C1COCCN1CCCn5c6c(c(c4ccc(Cl)c(C#Cc2cccc(c2)CNCc3ccccc3)c4)n5)CN(CC6)S(C)(=O)=O" BFV InChI InChI 1.03 "InChI=1S/C36H40ClN5O3S/c1-46(43,44)41-18-15-35-33(27-41)36(39-42(35)17-6-16-40-19-21-45-22-20-40)32-13-14-34(37)31(24-32)12-11-28-9-5-10-30(23-28)26-38-25-29-7-3-2-4-8-29/h2-5,7-10,13-14,23-24,38H,6,15-22,25-27H2,1H3" BFV InChIKey InChI 1.03 LIGRCXVOYJUELL-UHFFFAOYSA-N BFV SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5" BFV SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5" BFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1" BFV SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1" # 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 BFV "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-1-{3-[(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]phenyl}methanamine" BFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-[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]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 BFV "Create component" 2017-08-08 RCSB BFV "Initial release" 2017-12-20 RCSB #