data_R32 # _chem_comp.id R32 _chem_comp.name "(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 Cl N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-30 _chem_comp.pdbx_modified_date 2012-07-20 _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 524.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R32 _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 3VSX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 R32 C1 C1 C 0 1 Y N N -57.835 -161.078 -136.486 -6.888 -0.981 1.861 C1 R32 1 R32 C2 C2 C 0 1 Y N N -58.646 -160.112 -137.069 -6.530 -0.702 0.549 C2 R32 2 R32 C3 C3 C 0 1 Y N N -58.424 -158.782 -136.762 -7.437 -0.931 -0.479 C3 R32 3 R32 C4 C4 C 0 1 Y N N -57.424 -158.383 -135.894 -8.692 -1.435 -0.191 C4 R32 4 R32 C5 C5 C 0 1 Y N N -56.616 -159.352 -135.314 -9.044 -1.712 1.117 C5 R32 5 R32 C6 C6 C 0 1 Y N N -56.822 -160.696 -135.609 -8.143 -1.485 2.142 C6 R32 6 R32 N7 N7 N 0 1 N N N -59.649 -160.527 -137.938 -5.259 -0.191 0.262 N7 R32 7 R32 CL1 CL1 CL 0 0 N N N -59.429 -157.577 -137.482 -6.996 -0.584 -2.121 CL1 R32 8 R32 C9 C9 C 0 1 N N N -59.284 -160.969 -139.294 -5.075 1.258 0.256 C9 R32 9 R32 C10 C10 C 0 1 N N N -60.380 -160.778 -140.322 -3.790 1.619 -0.492 C10 R32 10 R32 N11 N11 N 0 1 N N N -61.595 -161.379 -139.786 -2.688 0.801 0.038 N11 R32 11 R32 C12 C12 C 0 1 N N N -62.048 -160.965 -138.474 -2.875 -0.606 -0.339 C12 R32 12 R32 C13 C13 C 0 1 N N N -60.955 -160.509 -137.498 -4.267 -1.051 0.010 C13 R32 13 R32 O14 O14 O 0 1 N N N -61.272 -160.148 -136.377 -4.499 -2.240 0.071 O14 R32 14 R32 C15 C15 C 0 1 N N N -59.984 -161.468 -141.631 -3.475 3.102 -0.283 C15 R32 15 R32 C16 C16 C 0 1 N N N -60.595 -159.286 -140.582 -3.968 1.335 -1.985 C16 R32 16 R32 C17 C17 C 0 1 N N N -62.628 -161.818 -140.711 -1.388 1.303 -0.427 C17 R32 17 R32 C18 C18 C 0 1 N N S -63.431 -162.994 -140.143 -0.265 0.500 0.232 C18 R32 18 R32 C19 C19 C 0 1 N N S -64.804 -163.138 -140.801 1.087 1.102 -0.155 C19 R32 19 R32 C20 C20 C 0 1 N N N -65.789 -164.005 -139.999 2.210 0.299 0.505 C20 R32 20 R32 C21 C21 C 0 1 N N S -67.110 -164.238 -140.755 3.560 0.765 -0.043 C21 R32 21 R32 C22 C22 C 0 1 N N N -67.818 -162.890 -140.985 4.645 -0.165 0.436 C22 R32 22 R32 N23 N23 N 0 1 N N N -67.945 -162.583 -142.289 5.864 -0.130 -0.138 N23 R32 23 R32 C24 C24 C 0 1 N N N -68.592 -161.330 -142.617 6.869 -1.136 0.216 C24 R32 24 R32 C25 C25 C 0 1 N N N -69.871 -161.598 -143.417 8.154 -0.872 -0.571 C25 R32 25 R32 N26 N26 N 0 1 N N N -62.667 -164.234 -140.155 -0.422 0.547 1.692 N26 R32 26 R32 O27 O27 O 0 1 N N N -64.672 -163.624 -142.111 1.149 2.459 0.287 O27 R32 27 R32 C28 C28 C 0 1 N N N -68.051 -165.260 -140.084 3.849 2.184 0.452 C28 R32 28 R32 O29 O29 O 0 1 N N N -68.207 -162.189 -140.054 4.421 -0.944 1.338 O29 R32 29 R32 C30 C30 C 0 1 N N N -67.401 -166.628 -139.874 4.003 2.171 1.975 C30 R32 30 R32 C31 C31 C 0 1 N N N -69.394 -165.377 -140.799 5.143 2.693 -0.186 C31 R32 31 R32 C32 C32 C 0 1 N N N -69.460 -162.154 -144.786 9.188 -1.906 -0.207 C32 R32 32 R32 C33 C33 C 0 1 N N N -70.651 -160.297 -143.637 7.860 -0.951 -2.070 C33 R32 33 R32 C34 C34 C 0 1 N N N -70.755 -162.643 -142.720 8.685 0.522 -0.228 C34 R32 34 R32 N35 N35 N 0 1 N N N -68.722 -161.287 -145.515 10.407 -1.872 -0.780 N35 R32 35 R32 O36 O36 O 0 1 N N N -69.776 -163.284 -145.141 8.923 -2.770 0.603 O36 R32 36 R32 H1 H1 H 0 1 N N N -57.990 -162.123 -136.712 -6.183 -0.808 2.662 H1 R32 37 R32 H2 H2 H 0 1 N N N -57.274 -157.337 -135.671 -9.398 -1.613 -0.989 H2 R32 38 R32 H3 H3 H 0 1 N N N -55.828 -159.063 -134.634 -10.024 -2.105 1.340 H3 R32 39 R32 H4 H4 H 0 1 N N N -56.193 -161.448 -135.155 -8.420 -1.706 3.162 H4 R32 40 R32 H5 H5 H 0 1 N N N -59.032 -162.039 -139.253 -5.925 1.728 -0.237 H5 R32 41 R32 H6 H6 H 0 1 N N N -58.402 -160.397 -139.618 -5.007 1.618 1.282 H6 R32 42 R32 H8 H8 H 0 1 N N N -62.749 -160.128 -138.609 -2.718 -0.717 -1.412 H8 R32 43 R32 H9 H9 H 0 1 N N N -62.575 -161.815 -138.016 -2.153 -1.223 0.197 H9 R32 44 R32 H10 H10 H 0 1 N N N -59.829 -162.541 -141.448 -2.541 3.349 -0.787 H10 R32 45 R32 H11 H11 H 0 1 N N N -60.786 -161.335 -142.372 -4.282 3.707 -0.697 H11 R32 46 R32 H12 H12 H 0 1 N N N -59.054 -161.023 -142.013 -3.378 3.306 0.783 H12 R32 47 R32 H13 H13 H 0 1 N N N -60.880 -158.787 -139.644 -4.199 0.279 -2.128 H13 R32 48 R32 H14 H14 H 0 1 N N N -59.664 -158.843 -140.965 -4.785 1.942 -2.376 H14 R32 49 R32 H15 H15 H 0 1 N N N -61.396 -159.155 -141.324 -3.047 1.581 -2.514 H15 R32 50 R32 H16 H16 H 0 1 N N N -62.154 -162.131 -141.653 -1.324 1.195 -1.510 H16 R32 51 R32 H17 H17 H 0 1 N N N -63.313 -160.979 -140.906 -1.288 2.355 -0.160 H17 R32 52 R32 H18 H18 H 0 1 N N N -63.624 -162.748 -139.088 -0.312 -0.535 -0.105 H18 R32 53 R32 H19 H19 H 0 1 N N N -65.240 -162.129 -140.849 1.204 1.067 -1.238 H19 R32 54 R32 H20 H20 H 0 1 N N N -65.320 -164.979 -139.797 2.183 0.454 1.584 H20 R32 55 R32 H21 H21 H 0 1 N N N -66.010 -163.501 -139.047 2.076 -0.761 0.287 H21 R32 56 R32 H22 H22 H 0 1 N N N -66.850 -164.640 -141.745 3.532 0.760 -1.133 H22 R32 57 R32 H23 H23 H 0 1 N N N -67.606 -163.196 -143.003 6.076 0.560 -0.785 H23 R32 58 R32 H24 H24 H 0 1 N N N -67.908 -160.713 -143.218 7.079 -1.079 1.284 H24 R32 59 R32 H25 H25 H 0 1 N N N -68.847 -160.797 -141.689 6.491 -2.129 -0.028 H25 R32 60 R32 H26 H26 H 0 1 N N N -61.782 -164.085 -139.715 -0.382 1.497 2.030 H26 R32 61 R32 H27 H27 H 0 1 N N N -63.171 -164.941 -139.659 -1.279 0.097 1.978 H27 R32 62 R32 H29 H29 H 0 1 N N N -65.532 -163.708 -142.506 0.977 2.573 1.232 H29 R32 63 R32 H30 H30 H 0 1 N N N -68.268 -164.864 -139.081 3.024 2.840 0.176 H30 R32 64 R32 H31 H31 H 0 1 N N N -66.438 -166.502 -139.357 4.880 1.585 2.247 H31 R32 65 R32 H32 H32 H 0 1 N N N -68.064 -167.259 -139.264 4.122 3.193 2.336 H32 R32 66 R32 H33 H33 H 0 1 N N N -67.233 -167.108 -140.850 3.115 1.727 2.425 H33 R32 67 R32 H34 H34 H 0 1 N N N -70.023 -166.116 -140.281 5.049 2.663 -1.272 H34 R32 68 R32 H35 H35 H 0 1 N N N -69.898 -164.399 -140.794 5.326 3.719 0.134 H35 R32 69 R32 H36 H36 H 0 1 N N N -69.229 -165.700 -141.838 5.975 2.061 0.124 H36 R32 70 R32 H37 H37 H 0 1 N N N -70.955 -159.882 -142.665 8.775 -0.763 -2.631 H37 R32 71 R32 H38 H38 H 0 1 N N N -70.012 -159.571 -144.162 7.482 -1.944 -2.314 H38 R32 72 R32 H39 H39 H 0 1 N N N -71.545 -160.504 -144.243 7.112 -0.203 -2.333 H39 R32 73 R32 H40 H40 H 0 1 N N N -71.062 -162.265 -141.734 8.895 0.578 0.840 H40 R32 74 R32 H41 H41 H 0 1 N N N -71.648 -162.836 -143.333 9.600 0.710 -0.789 H41 R32 75 R32 H42 H42 H 0 1 N N N -70.188 -163.577 -142.594 7.937 1.270 -0.492 H42 R32 76 R32 H43 H43 H 0 1 N N N -68.389 -161.552 -146.420 10.619 -1.181 -1.428 H43 R32 77 R32 H44 H44 H 0 1 N N N -68.509 -160.381 -145.149 11.072 -2.537 -0.546 H44 R32 78 # 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 R32 N35 C32 SING N N 1 R32 O36 C32 DOUB N N 2 R32 C32 C25 SING N N 3 R32 C33 C25 SING N N 4 R32 C25 C34 SING N N 5 R32 C25 C24 SING N N 6 R32 C24 N23 SING N N 7 R32 N23 C22 SING N N 8 R32 O27 C19 SING N N 9 R32 C15 C10 SING N N 10 R32 C22 C21 SING N N 11 R32 C22 O29 DOUB N N 12 R32 C19 C18 SING N N 13 R32 C19 C20 SING N N 14 R32 C31 C28 SING N N 15 R32 C21 C28 SING N N 16 R32 C21 C20 SING N N 17 R32 C17 C18 SING N N 18 R32 C17 N11 SING N N 19 R32 C16 C10 SING N N 20 R32 C10 N11 SING N N 21 R32 C10 C9 SING N N 22 R32 N26 C18 SING N N 23 R32 C28 C30 SING N N 24 R32 N11 C12 SING N N 25 R32 C9 N7 SING N N 26 R32 C12 C13 SING N N 27 R32 N7 C13 SING N N 28 R32 N7 C2 SING N N 29 R32 C13 O14 DOUB N N 30 R32 CL1 C3 SING N N 31 R32 C2 C3 DOUB Y N 32 R32 C2 C1 SING Y N 33 R32 C3 C4 SING Y N 34 R32 C1 C6 DOUB Y N 35 R32 C4 C5 DOUB Y N 36 R32 C6 C5 SING Y N 37 R32 C1 H1 SING N N 38 R32 C4 H2 SING N N 39 R32 C5 H3 SING N N 40 R32 C6 H4 SING N N 41 R32 C9 H5 SING N N 42 R32 C9 H6 SING N N 43 R32 C12 H8 SING N N 44 R32 C12 H9 SING N N 45 R32 C15 H10 SING N N 46 R32 C15 H11 SING N N 47 R32 C15 H12 SING N N 48 R32 C16 H13 SING N N 49 R32 C16 H14 SING N N 50 R32 C16 H15 SING N N 51 R32 C17 H16 SING N N 52 R32 C17 H17 SING N N 53 R32 C18 H18 SING N N 54 R32 C19 H19 SING N N 55 R32 C20 H20 SING N N 56 R32 C20 H21 SING N N 57 R32 C21 H22 SING N N 58 R32 N23 H23 SING N N 59 R32 C24 H24 SING N N 60 R32 C24 H25 SING N N 61 R32 N26 H26 SING N N 62 R32 N26 H27 SING N N 63 R32 O27 H29 SING N N 64 R32 C28 H30 SING N N 65 R32 C30 H31 SING N N 66 R32 C30 H32 SING N N 67 R32 C30 H33 SING N N 68 R32 C31 H34 SING N N 69 R32 C31 H35 SING N N 70 R32 C31 H36 SING N N 71 R32 C33 H37 SING N N 72 R32 C33 H38 SING N N 73 R32 C33 H39 SING N N 74 R32 C34 H40 SING N N 75 R32 C34 H41 SING N N 76 R32 C34 H42 SING N N 77 R32 N35 H43 SING N N 78 R32 N35 H44 SING N N 79 # 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 R32 SMILES ACDLabs 12.01 "O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C" R32 InChI InChI 1.03 "InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1" R32 InChIKey InChI 1.03 RBIIKVXVYVANCQ-CUWPLCDZSA-N R32 SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O" R32 SMILES CACTVS 3.370 "CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O" R32 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N" R32 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)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 R32 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide (non-preferred name)" R32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S,5S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanylidene-propyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-4-oxidanyl-2-propan-2-yl-hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R32 "Create component" 2012-05-30 PDBJ #