data_N12 # _chem_comp.id N12 _chem_comp.name "N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 472.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N12 _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 ? _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 N12 C1 C1 C 0 1 N N N 14.205 16.015 22.955 0.530 -6.655 -0.240 C1 N12 1 N12 C2 C2 C 0 1 N N N 15.621 16.400 22.620 1.669 -6.262 -1.129 C2 N12 2 N12 N3 N3 N 0 1 N N N 16.227 17.114 23.748 1.133 -5.871 -2.432 N3 N12 3 N12 C4 C4 C 0 1 N N R 17.501 17.804 23.553 2.177 -5.449 -3.330 C4 N12 4 N12 C5 C5 C 0 1 N N N 17.249 19.067 22.761 3.128 -6.627 -3.514 C5 N12 5 N12 C6 C6 C 0 1 N N N 18.137 18.114 24.935 1.626 -4.996 -4.681 C6 N12 6 N12 C7 C7 C 0 1 N N N 19.450 18.900 24.805 0.652 -3.827 -4.550 C7 N12 7 N12 C8 C8 C 0 1 N N N 19.877 19.416 26.192 1.354 -2.601 -3.952 C8 N12 8 N12 C9 C9 C 0 1 N N N 21.192 20.237 26.083 0.414 -1.401 -3.860 C9 N12 9 N12 C10 C10 C 0 1 N N N 22.320 19.387 25.444 -0.214 -1.073 -5.211 C10 N12 10 N12 C11 C11 C 0 1 N N N 21.872 18.816 24.071 -0.913 -2.287 -5.814 C11 N12 11 N12 C12 C12 C 0 1 N N N 20.570 17.993 24.229 0.025 -3.488 -5.909 C12 N12 12 N12 O13 O13 O 0 1 N N N 16.449 19.896 23.166 2.791 -7.682 -4.048 O13 N12 13 N12 N14 N14 N 0 1 N N N 17.938 19.233 21.589 4.408 -6.343 -3.059 N14 N12 14 N12 C15 C15 C 0 1 N N N 17.825 20.398 20.673 5.500 -7.277 -3.168 C15 N12 15 N12 C16 C16 C 0 1 N N N 16.363 20.712 20.324 5.644 -7.532 -4.656 C16 N12 16 N12 O17 O17 O 0 1 N N N 15.627 19.797 19.973 5.536 -8.675 -5.086 O17 N12 17 N12 N18 N18 N 0 1 N N N 15.872 21.995 20.394 5.896 -6.395 -5.400 N18 N12 18 N12 C19 C19 C 0 1 N N N 14.463 22.308 20.038 6.069 -6.412 -6.835 C19 N12 19 N12 C20 C20 C 0 1 Y N N 13.520 22.249 21.225 4.768 -6.226 -7.560 C20 N12 20 N12 C21 C21 C 0 1 Y N N 12.919 21.027 21.614 3.993 -7.319 -7.906 C21 N12 21 N12 C22 C22 C 0 1 Y N N 12.035 21.008 22.718 2.793 -7.115 -8.577 C22 N12 22 N12 C23 C23 C 0 1 Y N N 11.757 22.225 23.393 2.427 -5.811 -8.870 C23 N12 23 N12 N24 N24 N 0 1 Y N N 12.357 23.369 22.989 3.164 -4.727 -8.543 N24 N12 24 N12 C25 C25 C 0 1 Y N N 13.199 23.419 21.944 4.325 -4.964 -7.892 C25 N12 25 N12 O26 O26 O 0 1 N N N 13.289 16.312 22.189 -0.654 -6.673 -0.542 O26 N12 26 N12 O27 O27 O 0 1 N N N 13.969 15.396 23.985 0.998 -7.002 0.987 O27 N12 27 N12 C28 C28 C 0 1 N N N 10.821 22.258 24.563 1.183 -5.539 -9.569 C28 N12 28 N12 N29 N29 N 0 1 N N N 10.598 23.401 25.203 0.879 -4.283 -9.825 N29 N12 29 N12 N30 N30 N 0 1 N N N 10.197 21.155 24.974 0.286 -6.516 -9.991 N30 N12 30 N12 C31 C31 C 0 1 N N N 18.603 20.088 19.384 5.223 -8.554 -2.377 C31 N12 31 N12 C32 C32 C 0 1 N N N 18.561 21.615 21.275 6.806 -6.692 -2.625 C32 N12 32 N12 C33 C33 C 0 1 N N N 20.004 20.725 19.531 6.557 -8.898 -1.726 C33 N12 33 N12 C34 C34 C 0 1 N N N 20.049 21.306 20.971 7.140 -7.535 -1.397 C34 N12 34 N12 H21A 1H2 H 0 0 N N N 16.204 15.492 22.409 2.198 -5.410 -0.693 H21A N12 35 N12 H22A 2H2 H 0 0 N N N 15.618 17.056 21.737 2.348 -7.109 -1.261 H22A N12 36 N12 HN3 HN3 H 0 1 N N N 15.568 17.813 24.026 0.630 -6.672 -2.829 HN3 N12 37 N12 H4 H4 H 0 1 N N N 18.206 17.172 22.993 2.713 -4.633 -2.832 H4 N12 38 N12 H61 1H6 H 0 1 N N N 17.426 18.714 25.522 2.445 -4.686 -5.339 H61 N12 39 N12 H62 2H6 H 0 1 N N N 18.362 17.157 25.428 1.116 -5.826 -5.183 H62 N12 40 N12 H7 H7 H 0 1 N N N 19.290 19.747 24.122 -0.148 -4.138 -3.866 H7 N12 41 N12 H81 1H8 H 0 1 N N N 19.082 20.059 26.598 2.224 -2.333 -4.567 H81 N12 42 N12 H82 2H8 H 0 1 N N N 20.047 18.556 26.857 1.735 -2.841 -2.952 H82 N12 43 N12 H91 1H9 H 0 1 N N N 21.505 20.549 27.090 0.964 -0.530 -3.488 H91 N12 44 N12 H92 2H9 H 0 1 N N N 21.008 21.116 25.447 -0.378 -1.614 -3.131 H92 N12 45 N12 H101 1H10 H 0 0 N N N 22.564 18.552 26.117 -0.932 -0.254 -5.095 H101 N12 46 N12 H102 2H10 H 0 0 N N N 23.200 20.028 25.289 0.564 -0.721 -5.899 H102 N12 47 N12 H111 1H11 H 0 0 N N N 22.665 18.165 23.674 -1.782 -2.551 -5.199 H111 N12 48 N12 H112 2H11 H 0 0 N N N 21.686 19.651 23.380 -1.292 -2.037 -6.811 H112 N12 49 N12 H121 1H12 H 0 0 N N N 20.260 17.606 23.247 -0.531 -4.354 -6.288 H121 N12 50 N12 H122 2H12 H 0 0 N N N 20.749 17.152 24.915 0.815 -3.274 -6.640 H122 N12 51 N12 HN14 HN14 H 0 0 N N N 18.573 18.506 21.326 4.604 -5.429 -2.661 HN14 N12 52 N12 HN18 HN18 H 0 0 N N N 16.477 22.734 20.691 5.962 -5.505 -4.915 HN18 N12 53 N12 H191 1H19 H 0 0 N N N 14.431 23.326 19.622 6.530 -7.368 -7.107 H191 N12 54 N12 H192 2H19 H 0 0 N N N 14.130 21.549 19.315 6.781 -5.622 -7.095 H192 N12 55 N12 H21 H21 H 0 1 N N N 13.134 20.118 21.072 4.308 -8.330 -7.660 H21 N12 56 N12 H22 H22 H 0 1 N N N 11.580 20.084 23.042 2.170 -7.958 -8.857 H22 N12 57 N12 H25 H25 H 0 1 N N N 13.634 24.363 21.652 4.898 -4.075 -7.644 H25 N12 58 N12 HO27 HO27 H 0 0 N N N 13.037 15.223 24.044 0.273 -7.266 1.593 HO27 N12 59 N12 HN29 HN29 H 0 0 N N N 11.138 24.122 24.768 1.618 -3.669 -9.464 HN29 N12 60 N12 H301 1H30 H 0 0 N N N 9.624 21.386 25.760 -0.573 -6.275 -10.474 H301 N12 61 N12 H302 2H30 H 0 0 N N N 10.287 20.247 24.565 0.456 -7.504 -9.844 H302 N12 62 N12 H311 1H31 H 0 0 N N N 18.082 20.513 18.513 4.863 -9.380 -3.000 H311 N12 63 N12 H312 2H31 H 0 0 N N N 18.683 19.002 19.229 4.474 -8.380 -1.594 H312 N12 64 N12 H321 1H32 H 0 0 N N N 18.238 22.557 20.809 6.730 -5.632 -2.356 H321 N12 65 N12 H322 2H32 H 0 0 N N N 18.360 21.754 22.347 7.621 -6.785 -3.354 H322 N12 66 N12 H331 1H33 H 0 0 N N N 20.792 19.971 19.389 7.202 -9.427 -2.437 H331 N12 67 N12 H332 2H33 H 0 0 N N N 20.177 21.504 18.774 6.436 -9.525 -0.838 H332 N12 68 N12 H341 1H34 H 0 0 N N N 20.467 20.583 21.687 6.649 -7.117 -0.510 H341 N12 69 N12 H342 2H34 H 0 0 N N N 20.697 22.191 21.056 8.216 -7.577 -1.204 H342 N12 70 # 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 N12 C1 O26 DOUB N N 1 N12 C1 C2 SING N N 2 N12 C1 O27 SING N N 3 N12 C2 N3 SING N N 4 N12 C2 H21A SING N N 5 N12 C2 H22A SING N N 6 N12 N3 C4 SING N N 7 N12 N3 HN3 SING N N 8 N12 C4 C5 SING N N 9 N12 C4 C6 SING N N 10 N12 C4 H4 SING N N 11 N12 C5 N14 SING N N 12 N12 C5 O13 DOUB N N 13 N12 C6 C7 SING N N 14 N12 C6 H61 SING N N 15 N12 C6 H62 SING N N 16 N12 C7 C12 SING N N 17 N12 C7 C8 SING N N 18 N12 C7 H7 SING N N 19 N12 C8 C9 SING N N 20 N12 C8 H81 SING N N 21 N12 C8 H82 SING N N 22 N12 C9 C10 SING N N 23 N12 C9 H91 SING N N 24 N12 C9 H92 SING N N 25 N12 C10 C11 SING N N 26 N12 C10 H101 SING N N 27 N12 C10 H102 SING N N 28 N12 C11 C12 SING N N 29 N12 C11 H111 SING N N 30 N12 C11 H112 SING N N 31 N12 C12 H121 SING N N 32 N12 C12 H122 SING N N 33 N12 N14 C15 SING N N 34 N12 N14 HN14 SING N N 35 N12 C15 C31 SING N N 36 N12 C15 C16 SING N N 37 N12 C15 C32 SING N N 38 N12 C16 O17 DOUB N N 39 N12 C16 N18 SING N N 40 N12 N18 C19 SING N N 41 N12 N18 HN18 SING N N 42 N12 C19 C20 SING N N 43 N12 C19 H191 SING N N 44 N12 C19 H192 SING N N 45 N12 C20 C21 DOUB Y N 46 N12 C20 C25 SING Y N 47 N12 C21 C22 SING Y N 48 N12 C21 H21 SING N N 49 N12 C22 C23 DOUB Y N 50 N12 C22 H22 SING N N 51 N12 C23 N24 SING Y N 52 N12 C23 C28 SING N N 53 N12 N24 C25 DOUB Y N 54 N12 C25 H25 SING N N 55 N12 O27 HO27 SING N N 56 N12 C28 N30 SING N N 57 N12 C28 N29 DOUB N E 58 N12 N29 HN29 SING N N 59 N12 N30 H301 SING N N 60 N12 N30 H302 SING N N 61 N12 C31 C33 SING N N 62 N12 C31 H311 SING N N 63 N12 C31 H312 SING N N 64 N12 C32 C34 SING N N 65 N12 C32 H321 SING N N 66 N12 C32 H322 SING N N 67 N12 C33 C34 SING N N 68 N12 C33 H331 SING N N 69 N12 C33 H332 SING N N 70 N12 C34 H341 SING N N 71 N12 C34 H342 SING N N 72 # 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 N12 SMILES ACDLabs 10.04 "O=C(O)CNC(C(=O)NC2(C(=O)NCc1cnc(C(=[N@H])N)cc1)CCCC2)CC3CCCCC3" N12 SMILES_CANONICAL CACTVS 3.341 "NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1" N12 SMILES CACTVS 3.341 "NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1" N12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)/N" N12 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)C(CC3CCCCC3)NCC(=O)O)N" N12 InChI InChI 1.03 "InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1" N12 InChIKey InChI 1.03 OYDOPLZDDBTLCK-LJQANCHMSA-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 N12 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-2-[(1-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}cyclopentyl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]glycine" N12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-1-[[1-[(6-carbamimidoylpyridin-3-yl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N12 "Create component" 2006-10-30 RCSB N12 "Modify descriptor" 2011-06-04 RCSB #