data_Z48 # _chem_comp.id Z48 _chem_comp.name "N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 413.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z48 _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 3I4B _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 Z48 C1 C1 C 0 1 N N N 38.400 33.003 52.049 -1.945 3.431 0.537 C1 Z48 1 Z48 C2 C2 C 0 1 Y N N 38.958 34.378 52.094 -2.748 2.172 0.331 C2 Z48 2 Z48 C3 C3 C 0 1 Y N N 39.746 34.777 51.068 -4.129 2.201 0.364 C3 Z48 3 Z48 N4 N4 N 0 1 Y N N 40.229 35.972 51.076 -4.806 1.077 0.179 N4 Z48 4 Z48 C5 C5 C 0 1 Y N N 40.002 36.811 52.032 -4.178 -0.069 -0.036 C5 Z48 5 Z48 N6 N6 N 0 1 N N N 40.606 38.022 51.894 -4.924 -1.222 -0.225 N6 Z48 6 Z48 C7 C7 C 0 1 Y N N 40.721 39.125 52.726 -6.318 -1.148 -0.303 C7 Z48 7 Z48 C8 C8 C 0 1 Y N N 41.195 40.283 52.149 -6.922 -0.095 -0.977 C8 Z48 8 Z48 C9 C9 C 0 1 Y N N 41.360 41.422 52.879 -8.300 -0.025 -1.052 C9 Z48 9 Z48 C10 C10 C 0 1 Y N N 41.054 41.416 54.208 -9.076 -1.001 -0.456 C10 Z48 10 Z48 C11 C11 C 0 1 Y N N 40.580 40.271 54.796 -8.478 -2.051 0.216 C11 Z48 11 Z48 C12 C12 C 0 1 Y N N 40.416 39.132 54.064 -7.101 -2.130 0.290 C12 Z48 12 Z48 N13 N13 N 0 1 Y N N 39.265 36.481 53.039 -2.857 -0.142 -0.076 N13 Z48 13 Z48 C14 C14 C 0 1 Y N N 38.744 35.302 53.121 -2.113 0.948 0.096 C14 Z48 14 Z48 C15 C15 C 0 1 Y N N 37.890 35.151 54.288 -0.634 0.866 0.046 C15 Z48 15 Z48 C16 C16 C 0 1 Y N N 37.465 36.235 54.950 0.222 1.828 -0.444 C16 Z48 16 Z48 N17 N17 N 0 1 Y N N 36.676 35.823 55.902 1.485 1.379 -0.314 N17 Z48 17 Z48 C19 C19 C 0 1 Y N N 36.547 34.477 55.899 1.461 0.127 0.258 C19 Z48 18 Z48 C20 C20 C 0 1 Y N N 37.298 34.035 54.875 0.160 -0.209 0.495 C20 Z48 19 Z48 C21 C21 C 0 1 N N N 35.741 33.705 56.863 2.634 -0.701 0.565 C21 Z48 20 Z48 O22 O22 O 0 1 N N N 35.291 32.646 56.618 2.488 -1.797 1.073 O22 Z48 21 Z48 N23 N23 N 0 1 N N N 35.518 34.226 58.059 3.871 -0.247 0.285 N23 Z48 22 Z48 C24 C24 C 0 1 N N S 34.749 33.671 59.142 5.041 -1.074 0.592 C24 Z48 23 Z48 C26 C26 C 0 1 N N N 34.346 34.870 59.952 5.451 -0.856 2.050 C26 Z48 24 Z48 O27 O27 O 0 1 N N N 33.418 35.559 59.198 5.885 0.494 2.227 O27 Z48 25 Z48 C28 C28 C 0 1 Y N N 35.500 32.784 60.065 6.182 -0.685 -0.313 C28 Z48 26 Z48 C29 C29 C 0 1 Y N N 34.795 31.922 60.843 6.410 0.646 -0.606 C29 Z48 27 Z48 C30 C30 C 0 1 Y N N 35.421 31.105 61.708 7.456 1.003 -1.436 C30 Z48 28 Z48 C31 C31 C 0 1 Y N N 36.776 31.154 61.785 8.275 0.027 -1.973 C31 Z48 29 Z48 C32 C32 C 0 1 Y N N 37.484 32.018 61.010 8.047 -1.305 -1.680 C32 Z48 30 Z48 C33 C33 C 0 1 Y N N 36.843 32.840 60.142 7.004 -1.661 -0.846 C33 Z48 31 Z48 H1 H1 H 0 1 N N N 38.262 32.697 51.002 -1.776 3.915 -0.424 H1 Z48 32 Z48 H1A H1A H 0 1 N N N 39.095 32.309 52.545 -2.492 4.107 1.194 H1A Z48 33 Z48 H1B H1B H 0 1 N N N 37.430 32.984 52.567 -0.986 3.180 0.991 H1B Z48 34 Z48 H3 H3 H 0 1 N N N 39.967 34.103 50.254 -4.652 3.130 0.540 H3 Z48 35 Z48 HN6 HN6 H 0 1 N N N 41.060 38.141 51.011 -4.478 -2.080 -0.303 HN6 Z48 36 Z48 H8 H8 H 0 1 N N N 41.441 40.288 51.097 -6.316 0.669 -1.442 H8 Z48 37 Z48 H9 H9 H 0 1 N N N 41.730 42.321 52.409 -8.770 0.794 -1.577 H9 Z48 38 Z48 H10 H10 H 0 1 N N N 41.185 42.312 54.797 -10.153 -0.944 -0.516 H10 Z48 39 Z48 H11 H11 H 0 1 N N N 40.335 40.271 55.848 -9.087 -2.812 0.681 H11 Z48 40 Z48 H12 H12 H 0 1 N N N 40.046 38.235 54.538 -6.634 -2.952 0.811 H12 Z48 41 Z48 H16 H16 H 0 1 N N N 37.727 37.260 54.735 -0.070 2.780 -0.861 H16 Z48 42 Z48 H20 H20 H 0 1 N N N 37.419 33.007 54.566 -0.196 -1.127 0.941 H20 Z48 43 Z48 HN23 HN23 H 0 0 N N N 35.936 35.118 58.232 3.987 0.627 -0.120 HN23 Z48 44 Z48 H24 H24 H 0 1 N N N 33.942 33.058 58.714 4.795 -2.124 0.437 H24 Z48 45 Z48 H26 H26 H 0 1 N N N 33.907 34.557 60.910 4.598 -1.052 2.700 H26 Z48 46 Z48 H26A H26A H 0 0 N N N 35.216 35.502 60.184 6.265 -1.536 2.304 H26A Z48 47 Z48 HO27 HO27 H 0 0 N N N 32.640 35.717 59.720 6.160 0.703 3.130 HO27 Z48 48 Z48 H29 H29 H 0 1 N N N 33.718 31.893 60.766 5.770 1.408 -0.186 H29 Z48 49 Z48 H30 H30 H 0 1 N N N 34.858 30.424 62.329 7.633 2.043 -1.666 H30 Z48 50 Z48 H31 H31 H 0 1 N N N 37.296 30.500 62.469 9.092 0.305 -2.622 H31 Z48 51 Z48 H32 H32 H 0 1 N N N 38.561 32.050 61.086 8.687 -2.067 -2.100 H32 Z48 52 Z48 H33 H33 H 0 1 N N N 37.400 33.528 59.523 6.829 -2.701 -0.614 H33 Z48 53 Z48 HN17 HN17 H 0 0 N N N 36.221 36.429 56.555 2.283 1.860 -0.581 HN17 Z48 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 Z48 C1 C2 SING N N 1 Z48 C1 H1 SING N N 2 Z48 C1 H1A SING N N 3 Z48 C1 H1B SING N N 4 Z48 C3 C2 DOUB Y N 5 Z48 C2 C14 SING Y N 6 Z48 C3 N4 SING Y N 7 Z48 C3 H3 SING N N 8 Z48 N4 C5 DOUB Y N 9 Z48 N6 C5 SING N N 10 Z48 C5 N13 SING Y N 11 Z48 N6 C7 SING N N 12 Z48 N6 HN6 SING N N 13 Z48 C8 C7 DOUB Y N 14 Z48 C7 C12 SING Y N 15 Z48 C8 C9 SING Y N 16 Z48 C8 H8 SING N N 17 Z48 C9 C10 DOUB Y N 18 Z48 C9 H9 SING N N 19 Z48 C10 C11 SING Y N 20 Z48 C10 H10 SING N N 21 Z48 C12 C11 DOUB Y N 22 Z48 C11 H11 SING N N 23 Z48 C12 H12 SING N N 24 Z48 N13 C14 DOUB Y N 25 Z48 C14 C15 SING Y N 26 Z48 C15 C20 SING Y N 27 Z48 C15 C16 DOUB Y N 28 Z48 C16 N17 SING Y N 29 Z48 C16 H16 SING N N 30 Z48 C19 N17 SING Y N 31 Z48 C20 C19 DOUB Y N 32 Z48 C19 C21 SING N N 33 Z48 C20 H20 SING N N 34 Z48 O22 C21 DOUB N N 35 Z48 C21 N23 SING N N 36 Z48 N23 C24 SING N N 37 Z48 N23 HN23 SING N N 38 Z48 C24 C26 SING N N 39 Z48 C24 C28 SING N N 40 Z48 C24 H24 SING N N 41 Z48 O27 C26 SING N N 42 Z48 C26 H26 SING N N 43 Z48 C26 H26A SING N N 44 Z48 O27 HO27 SING N N 45 Z48 C28 C33 DOUB Y N 46 Z48 C28 C29 SING Y N 47 Z48 C29 C30 DOUB Y N 48 Z48 C29 H29 SING N N 49 Z48 C30 C31 SING Y N 50 Z48 C30 H30 SING N N 51 Z48 C32 C31 DOUB Y N 52 Z48 C31 H31 SING N N 53 Z48 C33 C32 SING Y N 54 Z48 C32 H32 SING N N 55 Z48 C33 H33 SING N N 56 Z48 N17 HN17 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 Z48 SMILES ACDLabs 10.04 "O=C(c3cc(c1nc(ncc1C)Nc2ccccc2)cn3)NC(c4ccccc4)CO" Z48 SMILES_CANONICAL CACTVS 3.341 "Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc4" Z48 SMILES CACTVS 3.341 "Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4ccccc4" Z48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3ccccc3)Nc4ccccc4" Z48 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3ccccc3)Nc4ccccc4" Z48 InChI InChI 1.03 "InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1" Z48 InChIKey InChI 1.03 PFHKAGAZRDERTK-OAQYLSRUSA-N # 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 Z48 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide" Z48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S)-2-hydroxy-1-phenyl-ethyl]-4-(5-methyl-2-phenylazanyl-pyrimidin-4-yl)-1H-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z48 "Create component" 2009-07-02 RCSB Z48 "Modify aromatic_flag" 2011-06-04 RCSB Z48 "Modify descriptor" 2011-06-04 RCSB #