data_630 # _chem_comp.id 630 _chem_comp.name "1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 Cl N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Bound form of PF-06459988; 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2020-05-26 _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 433.892 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 630 _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 5HG7 _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 630 N1 N1 N 0 1 N N N -13.681 11.555 -27.885 4.320 -0.696 -0.423 N1 630 1 630 N3 N2 N 0 1 Y N N -13.474 13.945 -27.963 2.199 0.203 -0.047 N3 630 2 630 C4 C1 C 0 1 Y N N -12.840 15.113 -28.314 1.370 1.224 0.133 C4 630 3 630 C5 C2 C 0 1 Y N N -11.623 15.034 -29.039 1.895 2.523 0.114 C5 630 4 630 C6 C3 C 0 1 Y N N -11.186 13.728 -29.331 3.277 2.693 -0.094 C6 630 5 630 C10 C4 C 0 1 Y N N -10.664 15.917 -29.586 1.337 3.867 0.267 C10 630 6 630 C13 C5 C 0 1 N N N -14.277 16.187 -26.804 -0.403 -0.342 0.334 C13 630 7 630 C15 C6 C 0 1 N N R -14.003 18.676 -26.082 -2.412 -1.836 0.702 C15 630 8 630 C20 C7 C 0 1 N N N -14.017 18.084 -21.678 -6.466 -0.752 -0.642 C20 630 9 630 C21 C8 C 0 1 N N N -14.099 17.450 -20.295 -7.674 0.103 -1.031 C21 630 10 630 C24 C9 C 0 1 N N N -14.064 21.084 -26.201 -2.466 -3.564 2.363 C24 630 11 630 C26 C10 C 0 1 Y N N -15.435 10.234 -26.842 4.464 -3.152 -0.569 C26 630 12 630 C2 C11 C 0 1 Y N N -12.971 12.719 -28.290 3.497 0.403 -0.241 C2 630 13 630 N7 N3 N 0 1 Y N N -11.805 12.551 -28.991 4.034 1.611 -0.266 N7 630 14 630 N8 N4 N 0 1 Y N N -10.010 13.830 -30.029 3.527 4.037 -0.068 N8 630 15 630 C9 C12 C 0 1 Y N N -9.683 15.155 -30.190 2.360 4.729 0.149 C9 630 16 630 CL1 CL1 CL 0 0 N N N -10.724 17.615 -29.502 -0.329 4.270 0.547 CL11 630 17 630 O12 O1 O 0 1 N N N -13.408 16.339 -27.950 0.046 1.015 0.330 O12 630 18 630 C14 C13 C 0 1 N N R -14.940 17.496 -26.373 -1.914 -0.378 0.568 C14 630 19 630 C16 C14 C 0 1 N N N -13.609 18.433 -24.615 -3.754 -1.871 -0.053 C16 630 20 630 N17 N5 N 0 1 N N N -14.788 17.772 -24.024 -4.006 -0.506 -0.552 N17 630 21 630 C18 C15 C 0 1 N N N -15.708 17.317 -25.066 -2.676 0.132 -0.681 C18 630 22 630 C19 C16 C 0 1 N N N -15.070 17.569 -22.664 -5.202 0.047 -0.833 C19 630 23 630 O22 O2 O 0 1 N N N -16.105 17.017 -22.273 -5.262 1.189 -1.239 O22 630 24 630 O23 O3 O 0 1 N N N -14.801 19.869 -26.220 -2.609 -2.171 2.078 O23 630 25 630 C25 C17 C 0 1 Y N N -14.846 11.429 -27.176 3.776 -1.995 -0.400 C25 630 26 630 N27 N6 N 0 1 Y N N -16.561 10.551 -26.136 3.575 -4.175 -0.477 N27 630 27 630 N28 N7 N 0 1 Y N N -16.754 11.866 -25.985 2.309 -3.624 -0.239 N28 630 28 630 C29 C18 C 0 1 Y N N -15.710 12.399 -26.618 2.428 -2.322 -0.199 C29 630 29 630 C30 C19 C 0 1 N N N -17.516 9.633 -25.566 3.884 -5.602 -0.604 C30 630 30 630 H1 H1 H 0 1 N N N -13.263 10.690 -28.162 5.271 -0.571 -0.570 H1 630 31 630 H2 H2 H 0 1 N N N -15.065 15.462 -27.057 -0.173 -0.803 -0.627 H2 630 32 630 H3 H3 H 0 1 N N N -13.682 15.803 -25.962 0.102 -0.890 1.130 H3 630 33 630 H4 H4 H 0 1 N N N -13.124 18.667 -26.743 -1.701 -2.523 0.244 H4 630 34 630 H5 H5 H 0 1 N N N -13.021 17.875 -22.096 -6.553 -1.051 0.402 H5 630 35 630 H6 H6 H 0 1 N N N -14.148 19.171 -21.568 -6.432 -1.640 -1.273 H6 630 36 630 H7 H7 H 0 1 N N N -13.313 17.871 -19.651 -8.587 -0.475 -0.893 H7 630 37 630 H8 H8 H 0 1 N N N -15.085 17.658 -19.854 -7.707 0.992 -0.400 H8 630 38 630 H9 H9 H 0 1 N N N -13.958 16.362 -20.381 -7.587 0.402 -2.075 H9 630 39 630 H10 H10 H 0 1 N N N -14.754 21.934 -26.312 -3.197 -4.130 1.786 H10 630 40 630 H11 H11 H 0 1 N N N -13.526 21.171 -25.246 -1.461 -3.888 2.093 H11 630 41 630 H12 H12 H 0 1 N N N -13.342 21.088 -27.031 -2.629 -3.736 3.427 H12 630 42 630 H13 H13 H 0 1 N N N -15.080 9.244 -27.088 5.525 -3.244 -0.749 H13 630 43 630 H14 H14 H 0 1 N N N -9.473 13.058 -30.369 4.400 4.443 -0.185 H14 630 44 630 H15 H15 H 0 1 N N N -8.810 15.535 -30.700 2.277 5.804 0.214 H15 630 45 630 H16 H16 H 0 1 N N N -15.650 17.801 -27.156 -2.180 0.204 1.451 H16 630 46 630 H17 H17 H 0 1 N N N -12.725 17.781 -24.552 -3.690 -2.566 -0.891 H17 630 47 630 H18 H18 H 0 1 N N N -13.400 19.385 -24.105 -4.553 -2.173 0.623 H18 630 48 630 H19 H19 H 0 1 N N N -16.623 17.927 -25.068 -2.766 1.218 -0.659 H19 630 49 630 H20 H20 H 0 1 N N N -15.973 16.260 -24.914 -2.179 -0.195 -1.594 H20 630 50 630 H21 H21 H 0 1 N N N -15.541 13.463 -26.697 1.625 -1.618 -0.033 H21 630 51 630 H22 H22 H 0 1 N N N -18.312 10.199 -25.059 4.128 -6.010 0.377 H22 630 52 630 H23 H23 H 0 1 N N N -17.955 9.018 -26.365 3.019 -6.126 -1.011 H23 630 53 630 H24 H24 H 0 1 N N N -17.009 8.982 -24.839 4.734 -5.731 -1.273 H24 630 54 # 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 630 C9 N8 SING Y N 1 630 C9 C10 DOUB Y N 2 630 N8 C6 SING Y N 3 630 C10 CL1 SING N N 4 630 C10 C5 SING Y N 5 630 C6 C5 DOUB Y N 6 630 C6 N7 SING Y N 7 630 C5 C4 SING Y N 8 630 N7 C2 DOUB Y N 9 630 C4 N3 DOUB Y N 10 630 C4 O12 SING N N 11 630 C2 N3 SING Y N 12 630 C2 N1 SING N N 13 630 O12 C13 SING N N 14 630 N1 C25 SING N N 15 630 C25 C26 DOUB Y N 16 630 C25 C29 SING Y N 17 630 C26 N27 SING Y N 18 630 C13 C14 SING N N 19 630 C29 N28 DOUB Y N 20 630 C14 C15 SING N N 21 630 C14 C18 SING N N 22 630 O23 C24 SING N N 23 630 O23 C15 SING N N 24 630 N27 N28 SING Y N 25 630 N27 C30 SING N N 26 630 C15 C16 SING N N 27 630 C18 N17 SING N N 28 630 C16 N17 SING N N 29 630 N17 C19 SING N N 30 630 C19 O22 DOUB N N 31 630 C19 C20 SING N N 32 630 C20 C21 SING N N 33 630 N1 H1 SING N N 34 630 C13 H2 SING N N 35 630 C13 H3 SING N N 36 630 C15 H4 SING N N 37 630 C20 H5 SING N N 38 630 C20 H6 SING N N 39 630 C21 H7 SING N N 40 630 C21 H8 SING N N 41 630 C21 H9 SING N N 42 630 C24 H10 SING N N 43 630 C24 H11 SING N N 44 630 C24 H12 SING N N 45 630 C26 H13 SING N N 46 630 N8 H14 SING N N 47 630 C9 H15 SING N N 48 630 C14 H16 SING N N 49 630 C16 H17 SING N N 50 630 C16 H18 SING N N 51 630 C18 H19 SING N N 52 630 C18 H20 SING N N 53 630 C29 H21 SING N N 54 630 C30 H22 SING N N 55 630 C30 H23 SING N N 56 630 C30 H24 SING N N 57 # 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 630 SMILES ACDLabs 12.01 "N(c1cn(nc1)C)c3nc(OCC2C(CN(C(CC)=O)C2)OC)c4c(n3)ncc4Cl" 630 InChI InChI 1.03 "InChI=1S/C19H24ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h5-6,8,11,14H,4,7,9-10H2,1-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1" 630 InChIKey InChI 1.03 LYWNQEMCSWYHEM-RISCZKNCSA-N 630 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[C@H](C1)OC" 630 SMILES CACTVS 3.385 "CCC(=O)N1C[CH](COc2nc(Nc3cnn(C)c3)nc4[nH]cc(Cl)c24)[CH](C1)OC" 630 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1C[C@@H]([C@H](C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl" 630 SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1CC(C(C1)OC)COc2c3c(c[nH]c3nc(n2)Nc4cnn(c4)C)Cl" # 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 630 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one" 630 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[(3~{R},4~{R})-3-[[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxy-pyrrolidin-1-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 630 "Create component" 2016-01-18 RCSB 630 "Initial release" 2016-01-27 RCSB 630 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 630 "Bound form of PF-06459988" ? ? 2 630 "1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one" ? ? #