data_SC5 # _chem_comp.id SC5 _chem_comp.name "2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SC45647 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 330.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SC5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YNK _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 SC5 C1 C1 C 0 1 Y N N -38.996 -66.766 45.495 5.849 -2.482 -0.229 C1 SC5 1 SC5 C2 C2 C 0 1 Y N N -39.433 -68.091 45.241 5.323 -1.701 -1.241 C2 SC5 2 SC5 C3 C3 C 0 1 Y N N -38.774 -69.171 45.863 4.251 -0.867 -0.984 C3 SC5 3 SC5 C4 C4 C 0 1 Y N N -37.680 -68.937 46.771 3.710 -0.807 0.287 C4 SC5 4 SC5 C5 C5 C 0 1 Y N N -37.244 -67.599 46.994 4.236 -1.589 1.299 C5 SC5 5 SC5 C6 C6 C 0 1 Y N N -37.895 -66.525 46.351 5.305 -2.426 1.041 C6 SC5 6 SC5 C7 C7 C 0 1 N N N -37.913 -70.965 48.322 3.052 1.535 0.764 C7 SC5 7 SC5 C8 C8 C 0 1 N N R -36.970 -70.145 47.418 2.544 0.105 0.568 C8 SC5 8 SC5 C9 C9 C 0 1 N N N -36.202 -72.509 43.871 -0.066 2.350 -0.754 C9 SC5 9 SC5 C10 C10 C 0 1 N N N -35.693 -73.030 42.547 -0.471 3.775 -0.369 C10 SC5 10 SC5 O1 O1 O 0 1 N N N -35.993 -74.134 42.079 -1.757 3.753 0.253 O1 SC5 11 SC5 O2 O2 O 0 1 N N N -34.857 -72.151 41.943 0.490 4.312 0.543 O2 SC5 12 SC5 N1 N1 N 0 1 N N N -34.102 -71.083 46.665 -0.722 -0.239 -1.020 N1 SC5 13 SC5 C11 C11 C 0 1 N N R -35.147 -71.398 45.966 0.256 0.141 0.002 C11 SC5 14 SC5 N2 N2 N 0 1 N N N -35.044 -72.126 44.729 -0.013 1.513 0.452 N2 SC5 15 SC5 N3 N3 N 0 1 N N N -36.466 -71.003 46.357 1.610 0.069 -0.565 N3 SC5 16 SC5 C12 C12 C 0 1 N N N -31.312 -66.449 48.507 -6.021 -1.584 0.488 C12 SC5 17 SC5 N4 N4 N 0 1 N N N -30.726 -65.512 48.859 -6.108 -3.031 0.729 N4 SC5 18 SC5 C13 C13 C 0 1 Y N N -33.035 -67.478 47.092 -3.684 -0.889 1.055 C13 SC5 19 SC5 C14 C14 C 0 1 Y N N -33.719 -68.634 46.634 -2.392 -0.565 0.692 C14 SC5 20 SC5 C15 C15 C 0 1 Y N N -33.393 -69.927 47.152 -2.027 -0.570 -0.649 C15 SC5 21 SC5 C16 C16 C 0 1 Y N N -32.373 -70.024 48.162 -2.962 -0.910 -1.618 C16 SC5 22 SC5 C17 C17 C 0 1 Y N N -31.692 -68.868 48.616 -4.252 -1.237 -1.247 C17 SC5 23 SC5 C18 C18 C 0 1 Y N N -32.015 -67.591 48.080 -4.613 -1.226 0.088 C18 SC5 24 SC5 H1 H1 H 0 1 N N N -39.516 -65.915 45.022 6.685 -3.135 -0.430 H1 SC5 25 SC5 H2 H2 H 0 1 N N N -40.281 -68.280 44.562 5.748 -1.744 -2.233 H2 SC5 26 SC5 H3 H3 H 0 1 N N N -39.113 -70.196 45.639 3.839 -0.257 -1.775 H3 SC5 27 SC5 H5 H5 H 0 1 N N N -36.396 -67.393 47.669 3.811 -1.545 2.291 H5 SC5 28 SC5 H6 H6 H 0 1 N N N -37.542 -65.493 46.518 5.716 -3.036 1.832 H6 SC5 29 SC5 H71 1H7 H 0 1 N N N -37.400 -71.837 48.789 3.749 1.562 1.601 H71 SC5 30 SC5 H72 2H7 H 0 1 N N N -38.392 -70.319 49.094 3.558 1.869 -0.142 H72 SC5 31 SC5 H73 3H7 H 0 1 N N N -38.825 -71.284 47.766 2.209 2.195 0.972 H73 SC5 32 SC5 H8 H8 H 0 1 N N N -36.143 -69.758 48.059 2.033 -0.226 1.472 H8 SC5 33 SC5 H91 1H9 H 0 1 N N N -36.928 -71.672 43.744 0.915 2.367 -1.228 H91 SC5 34 SC5 H92 2H9 H 0 1 N N N -36.881 -73.234 44.377 -0.799 1.940 -1.449 H92 SC5 35 SC5 H10 H10 H 0 1 N N N -36.043 -73.970 42.060 -0.510 4.396 -1.263 H10 SC5 36 SC5 HO1 HO1 H 0 1 N N N -35.673 -74.461 41.246 -1.974 4.668 0.479 HO1 SC5 37 SC5 HO2 HO2 H 0 1 N N N -34.537 -72.478 41.110 0.493 3.735 1.318 HO2 SC5 38 SC5 HN1 HN1 H 0 1 N N N -33.364 -71.583 46.169 -0.464 -0.261 -1.955 HN1 SC5 39 SC5 H11 H11 H 0 1 N N N -34.404 -71.620 46.767 0.180 -0.541 0.849 H11 SC5 40 SC5 HN2 HN2 H 0 1 N N N -34.394 -71.609 44.135 -0.943 1.512 0.845 HN2 SC5 41 SC5 HN3 HN3 H 0 1 N N N -36.870 -70.610 45.506 1.752 0.921 -1.086 HN3 SC5 42 SC5 H121 1H12 H 0 0 N N N -32.013 -66.335 49.366 -6.287 -1.048 1.399 H121 SC5 43 SC5 H122 2H12 H 0 0 N N N -31.701 -65.879 47.631 -6.708 -1.306 -0.311 H122 SC5 44 SC5 HN41 1HN4 H 0 0 N N N -30.216 -64.684 49.168 -5.539 -3.225 1.539 HN41 SC5 45 SC5 HN42 2HN4 H 0 0 N N N -30.084 -65.615 48.073 -7.063 -3.223 0.993 HN42 SC5 46 SC5 H13 H13 H 0 1 N N N -33.296 -66.489 46.679 -3.970 -0.881 2.097 H13 SC5 47 SC5 H14 H14 H 0 1 N N N -34.508 -68.526 45.871 -1.667 -0.302 1.448 H14 SC5 48 SC5 H16 H16 H 0 1 N N N -32.108 -71.002 48.596 -2.681 -0.917 -2.661 H16 SC5 49 SC5 H17 H17 H 0 1 N N N -30.909 -68.962 49.387 -4.979 -1.500 -2.001 H17 SC5 50 # # 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 SC5 C1 C2 SING Y N 1 SC5 C1 C6 DOUB Y N 2 SC5 C1 H1 SING N N 3 SC5 C2 C3 DOUB Y N 4 SC5 C2 H2 SING N N 5 SC5 C3 C4 SING Y N 6 SC5 C3 H3 SING N N 7 SC5 C4 C5 DOUB Y N 8 SC5 C4 C8 SING N N 9 SC5 C5 C6 SING Y N 10 SC5 C5 H5 SING N N 11 SC5 C6 H6 SING N N 12 SC5 C7 C8 SING N N 13 SC5 C7 H71 SING N N 14 SC5 C7 H72 SING N N 15 SC5 C7 H73 SING N N 16 SC5 C8 N3 SING N N 17 SC5 C8 H8 SING N N 18 SC5 C9 C10 SING N N 19 SC5 C9 N2 SING N N 20 SC5 C9 H91 SING N N 21 SC5 C9 H92 SING N N 22 SC5 C10 O1 SING N N 23 SC5 C10 O2 SING N N 24 SC5 C10 H10 SING N N 25 SC5 O1 HO1 SING N N 26 SC5 O2 HO2 SING N N 27 SC5 N1 C11 SING N N 28 SC5 N1 C15 SING N N 29 SC5 N1 HN1 SING N N 30 SC5 C11 N2 SING N N 31 SC5 C11 N3 SING N N 32 SC5 C11 H11 SING N N 33 SC5 N2 HN2 SING N N 34 SC5 N3 HN3 SING N N 35 SC5 C12 N4 SING N N 36 SC5 C12 C18 SING N N 37 SC5 C12 H121 SING N N 38 SC5 C12 H122 SING N N 39 SC5 N4 HN41 SING N N 40 SC5 N4 HN42 SING N N 41 SC5 C13 C14 DOUB Y N 42 SC5 C13 C18 SING Y N 43 SC5 C13 H13 SING N N 44 SC5 C14 C15 SING Y N 45 SC5 C14 H14 SING N N 46 SC5 C15 C16 DOUB Y N 47 SC5 C16 C17 SING Y N 48 SC5 C16 H16 SING N N 49 SC5 C17 C18 DOUB Y N 50 SC5 C17 H17 SING N N 51 # # 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 SC5 SMILES ACDLabs 10.04 "OC(O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C" SC5 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2" SC5 SMILES CACTVS 3.341 "C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2" SC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN" SC5 SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN" SC5 InChI InChI 1.03 "InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1" SC5 InChIKey InChI 1.03 LPSXGZAUAOMRNU-FZKQIMNGSA-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 SC5 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol" SC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[[[4-(aminomethyl)phenyl]amino]-[[(1R)-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SC5 "Create component" 2005-06-21 RCSB SC5 "Modify descriptor" 2011-06-04 RCSB SC5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SC5 _pdbx_chem_comp_synonyms.name SC45647 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##