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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h25,29-31H,26H2/b25-21+ 
N12 InChIKey         InChI                1.02b OYDOPLZDDBTLCK-CFHDVPTPDA 
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 
# 
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" 
# 
