data_1RH # _chem_comp.id 1RH _chem_comp.name "N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H33 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-08 _chem_comp.pdbx_modified_date 2013-11-22 _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 551.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1RH _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 4KJU _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 1RH C28 C28 C 0 1 N N N 28.779 29.448 11.638 -0.696 -3.453 1.905 C28 1RH 1 1RH O27 O27 O 0 1 N N N 28.759 30.901 11.622 -0.522 -2.748 0.674 O27 1RH 2 1RH C26 C26 C 0 1 Y N N 29.116 31.485 12.785 0.754 -2.542 0.256 C26 1RH 3 1RH C25 C25 C 0 1 Y N N 29.909 30.853 13.751 1.818 -3.023 1.025 C25 1RH 4 1RH C24 C24 C 0 1 Y N N 30.227 31.510 14.931 3.106 -2.833 0.633 C24 1RH 5 1RH C23 C23 C 0 1 Y N N 29.735 32.802 15.162 3.377 -2.145 -0.563 C23 1RH 6 1RH C37 C37 C 0 1 Y N N 30.050 33.461 16.341 4.695 -1.932 -0.998 C37 1RH 7 1RH C38 C38 C 0 1 Y N N 29.561 34.746 16.642 4.921 -1.262 -2.161 C38 1RH 8 1RH C39 C39 C 0 1 Y N N 28.758 35.311 15.686 3.862 -0.782 -2.930 C39 1RH 9 1RH C40 C40 C 0 1 Y N N 28.464 34.705 14.475 2.572 -0.970 -2.540 C40 1RH 10 1RH C22 C22 C 0 1 Y N N 28.935 33.418 14.170 2.300 -1.657 -1.345 C22 1RH 11 1RH C21 C21 C 0 1 Y N N 28.616 32.790 12.974 0.981 -1.874 -0.914 C21 1RH 12 1RH C20 C20 C 0 1 N N N 27.799 33.353 11.982 -0.178 -1.368 -1.734 C20 1RH 13 1RH N11 N11 N 0 1 N N N 28.503 34.429 11.149 -0.771 -0.203 -1.073 N11 1RH 14 1RH C9 C9 C 0 1 N N N 27.880 35.615 10.944 -1.870 -0.355 -0.303 C9 1RH 15 1RH O10 O10 O 0 1 N N N 26.750 35.847 11.461 -2.309 -1.466 -0.093 O10 1RH 16 1RH C7 C7 C 0 1 N N S 28.472 36.576 10.052 -2.552 0.845 0.298 C7 1RH 17 1RH C15 C15 C 0 1 N N N 29.661 37.268 10.612 -1.743 1.372 1.484 C15 1RH 18 1RH N6 N6 N 0 1 N N N 27.466 37.531 9.634 -3.891 0.465 0.755 N6 1RH 19 1RH C5 C5 C 0 1 N N N 26.675 37.417 8.581 -4.922 0.457 -0.113 C5 1RH 20 1RH O8 O8 O 0 1 N N N 26.632 36.474 7.769 -4.742 0.765 -1.272 O8 1RH 21 1RH C3 C3 C 0 1 N N S 25.647 38.528 8.479 -6.300 0.065 0.357 C3 1RH 22 1RH C4 C4 C 0 1 N N N 24.486 38.147 9.507 -6.265 -1.364 0.903 C4 1RH 23 1RH N2 N2 N 0 1 N N N 25.095 38.541 7.132 -7.240 0.137 -0.769 N2 1RH 24 1RH C1 C1 C 0 1 N N N 26.052 39.033 6.073 -8.614 0.352 -0.296 C1 1RH 25 1RH C12 C12 C 0 1 Y N N 29.733 34.186 10.609 -0.193 1.061 -1.241 C12 1RH 26 1RH C16 C16 C 0 1 Y N N 29.980 32.962 9.953 0.133 1.531 -2.502 C16 1RH 27 1RH C18 C18 C 0 1 Y N N 31.246 32.713 9.382 0.729 2.772 -2.640 C18 1RH 28 1RH C17 C17 C 0 1 Y N N 32.252 33.669 9.445 1.000 3.543 -1.525 C17 1RH 29 1RH C19 C19 C 0 1 Y N N 32.016 34.881 10.060 0.671 3.084 -0.263 C19 1RH 30 1RH C13 C13 C 0 1 Y N N 30.746 35.109 10.670 0.066 1.847 -0.116 C13 1RH 31 1RH N14 N14 N 0 1 N N N 30.643 36.339 11.179 -0.319 1.393 1.144 N14 1RH 32 1RH C29 C29 C 0 1 N N N 31.483 36.906 12.071 0.606 0.981 2.034 C29 1RH 33 1RH O30 O30 O 0 1 N N N 31.313 38.088 12.377 0.257 0.468 3.079 O30 1RH 34 1RH C31 C31 C 0 1 Y N N 32.410 36.205 12.849 2.041 1.152 1.739 C31 1RH 35 1RH C32 C32 C 0 1 Y N N 33.612 36.833 13.170 2.471 1.307 0.418 C32 1RH 36 1RH C33 C33 C 0 1 Y N N 34.524 36.182 13.998 3.810 1.467 0.146 C33 1RH 37 1RH C34 C34 C 0 1 Y N N 34.228 34.938 14.523 4.737 1.474 1.186 C34 1RH 38 1RH N41 N41 N 0 1 N N N 35.112 34.325 15.309 6.090 1.635 0.908 N41 1RH 39 1RH C35 C35 C 0 1 Y N N 33.022 34.326 14.210 4.312 1.321 2.502 C35 1RH 40 1RH C36 C36 C 0 1 Y N N 32.130 34.956 13.384 2.973 1.166 2.781 C36 1RH 41 1RH H1 H1 H 0 1 N N N 28.475 29.066 10.652 -0.252 -4.445 1.821 H1 1RH 42 1RH H2 H2 H 0 1 N N N 29.796 29.098 11.869 -0.209 -2.903 2.710 H2 1RH 43 1RH H3 H3 H 0 1 N N N 28.081 29.080 12.405 -1.760 -3.548 2.122 H3 1RH 44 1RH H4 H4 H 0 1 N N N 30.274 29.852 13.577 1.614 -3.552 1.944 H4 1RH 45 1RH H5 H5 H 0 1 N N N 30.851 31.028 15.669 3.918 -3.209 1.238 H5 1RH 46 1RH H6 H6 H 0 1 N N N 30.695 32.970 17.055 5.526 -2.297 -0.413 H6 1RH 47 1RH H7 H7 H 0 1 N N N 29.802 35.253 17.565 5.936 -1.099 -2.493 H7 1RH 48 1RH H8 H8 H 0 1 N N N 28.331 36.282 15.888 4.069 -0.253 -3.849 H8 1RH 49 1RH H9 H9 H 0 1 N N N 27.861 35.233 13.751 1.761 -0.592 -3.146 H9 1RH 50 1RH H10 H10 H 0 1 N N N 26.923 33.807 12.468 0.176 -1.083 -2.725 H10 1RH 51 1RH H11 H11 H 0 1 N N N 27.468 32.550 11.306 -0.928 -2.154 -1.827 H11 1RH 52 1RH H12 H12 H 0 1 N N N 28.807 36.035 9.155 -2.639 1.627 -0.456 H12 1RH 53 1RH H13 H13 H 0 1 N N N 30.144 37.843 9.808 -2.072 2.382 1.728 H13 1RH 54 1RH H14 H14 H 0 1 N N N 29.328 37.954 11.404 -1.899 0.723 2.346 H14 1RH 55 1RH H15 H15 H 0 1 N N N 27.360 38.353 10.194 -4.036 0.218 1.682 H15 1RH 56 1RH H16 H16 H 0 1 N N N 26.086 39.499 8.753 -6.623 0.747 1.144 H16 1RH 57 1RH H17 H17 H 0 1 N N N 24.891 38.134 10.530 -5.942 -2.046 0.116 H17 1RH 58 1RH H18 H18 H 0 1 N N N 23.679 38.892 9.442 -5.568 -1.416 1.739 H18 1RH 59 1RH H19 H19 H 0 1 N N N 24.087 37.153 9.258 -7.261 -1.647 1.243 H19 1RH 60 1RH H20 H20 H 0 1 N N N 24.291 39.136 7.129 -7.181 -0.692 -1.343 H20 1RH 61 1RH H22 H22 H 0 1 N N N 25.557 39.010 5.091 -8.664 1.288 0.261 H22 1RH 62 1RH H23 H23 H 0 1 N N N 26.358 40.064 6.306 -9.289 0.401 -1.150 H23 1RH 63 1RH H24 H24 H 0 1 N N N 26.940 38.384 6.051 -8.908 -0.473 0.353 H24 1RH 64 1RH H25 H25 H 0 1 N N N 29.201 32.217 9.888 -0.078 0.931 -3.374 H25 1RH 65 1RH H26 H26 H 0 1 N N N 31.435 31.770 8.891 0.983 3.140 -3.624 H26 1RH 66 1RH H27 H27 H 0 1 N N N 33.220 33.463 9.012 1.472 4.508 -1.641 H27 1RH 67 1RH H28 H28 H 0 1 N N N 32.779 35.645 10.080 0.886 3.688 0.606 H28 1RH 68 1RH H29 H29 H 0 1 N N N 33.835 37.815 12.780 1.753 1.300 -0.389 H29 1RH 69 1RH H30 H30 H 0 1 N N N 35.468 36.652 14.231 4.143 1.586 -0.874 H30 1RH 70 1RH H31 H31 H 0 1 N N N 34.744 33.442 15.601 6.387 1.743 -0.009 H31 1RH 71 1RH H32 H32 H 0 1 N N N 35.963 34.181 14.804 6.736 1.641 1.631 H32 1RH 72 1RH H33 H33 H 0 1 N N N 32.787 33.354 14.618 5.033 1.327 3.306 H33 1RH 73 1RH H34 H34 H 0 1 N N N 31.194 34.473 13.145 2.643 1.050 3.803 H34 1RH 74 # 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 1RH C1 N2 SING N N 1 1RH N2 C3 SING N N 2 1RH O8 C5 DOUB N N 3 1RH C3 C5 SING N N 4 1RH C3 C4 SING N N 5 1RH C5 N6 SING N N 6 1RH C18 C17 DOUB Y N 7 1RH C18 C16 SING Y N 8 1RH C17 C19 SING Y N 9 1RH N6 C7 SING N N 10 1RH C16 C12 DOUB Y N 11 1RH C7 C15 SING N N 12 1RH C7 C9 SING N N 13 1RH C19 C13 DOUB Y N 14 1RH C12 C13 SING Y N 15 1RH C12 N11 SING N N 16 1RH C15 N14 SING N N 17 1RH C13 N14 SING N N 18 1RH C9 N11 SING N N 19 1RH C9 O10 DOUB N N 20 1RH N11 C20 SING N N 21 1RH N14 C29 SING N N 22 1RH O27 C28 SING N N 23 1RH O27 C26 SING N N 24 1RH C20 C21 SING N N 25 1RH C29 O30 DOUB N N 26 1RH C29 C31 SING N N 27 1RH C26 C21 DOUB Y N 28 1RH C26 C25 SING Y N 29 1RH C31 C32 DOUB Y N 30 1RH C31 C36 SING Y N 31 1RH C21 C22 SING Y N 32 1RH C32 C33 SING Y N 33 1RH C36 C35 DOUB Y N 34 1RH C25 C24 DOUB Y N 35 1RH C33 C34 DOUB Y N 36 1RH C22 C40 DOUB Y N 37 1RH C22 C23 SING Y N 38 1RH C35 C34 SING Y N 39 1RH C40 C39 SING Y N 40 1RH C34 N41 SING N N 41 1RH C24 C23 SING Y N 42 1RH C23 C37 DOUB Y N 43 1RH C39 C38 DOUB Y N 44 1RH C37 C38 SING Y N 45 1RH C28 H1 SING N N 46 1RH C28 H2 SING N N 47 1RH C28 H3 SING N N 48 1RH C25 H4 SING N N 49 1RH C24 H5 SING N N 50 1RH C37 H6 SING N N 51 1RH C38 H7 SING N N 52 1RH C39 H8 SING N N 53 1RH C40 H9 SING N N 54 1RH C20 H10 SING N N 55 1RH C20 H11 SING N N 56 1RH C7 H12 SING N N 57 1RH C15 H13 SING N N 58 1RH C15 H14 SING N N 59 1RH N6 H15 SING N N 60 1RH C3 H16 SING N N 61 1RH C4 H17 SING N N 62 1RH C4 H18 SING N N 63 1RH C4 H19 SING N N 64 1RH N2 H20 SING N N 65 1RH C1 H22 SING N N 66 1RH C1 H23 SING N N 67 1RH C1 H24 SING N N 68 1RH C16 H25 SING N N 69 1RH C18 H26 SING N N 70 1RH C17 H27 SING N N 71 1RH C19 H28 SING N N 72 1RH C32 H29 SING N N 73 1RH C33 H30 SING N N 74 1RH N41 H31 SING N N 75 1RH N41 H32 SING N N 76 1RH C35 H33 SING N N 77 1RH C36 H34 SING N N 78 # 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 1RH SMILES ACDLabs 12.01 "O=C(N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4c3ccccc3ccc4OC)c5ccc(N)cc5" 1RH InChI InChI 1.03 "InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1" 1RH InChIKey InChI 1.03 BXNIMYHZUMCTGM-FNZWTVRRSA-N 1RH SMILES_CANONICAL CACTVS 3.370 "CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O" 1RH SMILES CACTVS 3.370 "CN[CH](C)C(=O)N[CH]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O" 1RH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@H]1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC" 1RH SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC" # 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 1RH "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide" 1RH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(3S)-1-(4-aminophenyl)carbonyl-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxidanylidene-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1RH "Create component" 2013-05-08 RCSB 1RH "Initial release" 2013-11-27 RCSB #