data_NT
# 
_chem_comp.id                                    NT 
_chem_comp.name                                  NETROPSIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C18 H26 N10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        430.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NT 
_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        473D 
_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 
NT C1   C1   C 0 1 N N N 5.272  15.068 12.070 1.286  0.372  8.755   C1   NT 1  
NT N1   N1   N 0 1 N N N 6.549  15.544 11.960 0.375  0.396  9.688   N1   NT 2  
NT N2   N2   N 0 1 N N N 5.004  13.911 12.761 2.616  0.454  9.091   N2   NT 3  
NT N3   N3   N 0 1 N N N 4.209  15.706 11.506 0.915  0.264  7.436   N3   NT 4  
NT C2   C2   C 0 1 N N N 4.401  16.832 10.659 -0.502 0.177  7.078   C2   NT 5  
NT C3   C3   C 0 1 N N N 3.084  17.309 10.040 -0.637 0.067  5.581   C3   NT 6  
NT O1   O1   O 0 1 N N N 1.949  16.897 10.319 0.353  0.063  4.882   O1   NT 7  
NT N4   N4   N 0 1 N N N 3.283  18.296 9.075  -1.859 -0.025 5.020   N4   NT 8  
NT C4   C4   C 0 1 Y N N 2.234  18.914 8.381  -1.985 -0.127 3.622   C4   NT 9  
NT C5   C5   C 0 1 Y N N 2.451  20.066 7.589  -0.931 -0.144 2.696   C5   NT 10 
NT C6   C6   C 0 1 Y N N 1.192  20.474 7.104  -1.495 -0.255 1.443   C6   NT 11 
NT N5   N5   N 0 1 Y N N 0.206  19.634 7.602  -2.861 -0.299 1.601   N5   NT 12 
NT C8   C8   C 0 1 N N N -1.202 19.721 7.251  -3.843 -0.414 0.520   C8   NT 13 
NT C7   C7   C 0 1 Y N N 0.835  18.657 8.347  -3.148 -0.226 2.927   C7   NT 14 
NT C9   C9   C 0 1 N N N 0.991  21.417 6.095  -0.770 -0.310 0.169   C9   NT 15 
NT O2   O2   O 0 1 N N N -0.027 22.050 5.955  -1.384 -0.311 -0.881  O2   NT 16 
NT N6   N6   N 0 1 N N N 2.087  21.598 5.196  0.576  -0.360 0.163   N6   NT 17 
NT C10  C10  C 0 1 Y N N 2.046  22.509 4.147  1.276  -0.295 -1.055  C10  NT 18 
NT C11  C11  C 0 1 Y N N 3.118  22.748 3.279  0.707  -0.177 -2.330  C11  NT 19 
NT C12  C12  C 0 1 Y N N 2.770  23.902 2.530  1.745  -0.142 -3.237  C12  NT 20 
NT N7   N7   N 0 1 Y N N 1.585  24.395 2.941  2.921  -0.245 -2.529  N7   NT 21 
NT C14  C14  C 0 1 N N N 0.882  25.491 2.345  4.267  -0.251 -3.107  C14  NT 22 
NT C13  C13  C 0 1 Y N N 1.104  23.508 3.857  2.627  -0.334 -1.206  C13  NT 23 
NT C15  C15  C 0 1 N N N 3.594  24.611 1.621  1.619  -0.025 -4.693  C15  NT 24 
NT O3   O3   O 0 1 N N N 3.448  25.766 1.212  2.608  -0.103 -5.398  O3   NT 25 
NT N8   N8   N 0 1 N N N 4.704  23.889 1.182  0.408  0.168  -5.252  N8   NT 26 
NT C16  C16  C 0 1 N N N 5.716  24.460 0.286  0.265  0.174  -6.710  C16  NT 27 
NT C17  C17  C 0 1 N N N 6.882  25.195 1.044  -1.199 0.412  -7.078  C17  NT 28 
NT C18  C18  C 0 1 N N N 7.760  25.987 0.064  -1.346 0.418  -8.578  C18  NT 29 
NT N9   N9   N 0 1 N N N 7.363  27.236 -0.248 -0.309 0.237  -9.330  N9   NT 30 
NT N10  N10  N 0 1 N N N 8.853  25.357 -0.421 -2.577 0.615  -9.145  N10  NT 31 
NT HN1  HN1  H 0 1 N N N 7.332  14.896 12.042 0.637  0.472  10.619  HN1  NT 32 
NT HN21 1HN2 H 0 0 N N N 4.051  13.555 12.843 2.878  0.530  10.022  HN21 NT 33 
NT HN22 2HN2 H 0 0 N N N 5.387  14.007 13.701 3.293  0.436  8.397   HN22 NT 34 
NT HN3  HN3  H 0 1 N N N 3.567  15.975 12.252 1.592  0.246  6.742   HN3  NT 35 
NT H21  1H2  H 0 1 N N N 4.920  17.659 11.195 -1.021 1.071  7.425   H21  NT 36 
NT H22  2H2  H 0 1 N N N 5.166  16.624 9.875  -0.942 -0.702 7.548   H22  NT 37 
NT HN4  HN4  H 0 1 N N N 4.240  18.579 8.867  -2.651 -0.021 5.579   HN4  NT 38 
NT H5   H5   H 0 1 N N N 3.419  20.554 7.387  0.122  -0.082 2.922   H5   NT 39 
NT H81  1H8  H 0 1 N N N -1.994 19.046 7.651  -4.194 0.578  0.240   H81  NT 40 
NT H82  2H8  H 0 1 N N N -1.526 20.765 7.466  -3.379 -0.893 -0.341  H82  NT 41 
NT H83  3H8  H 0 1 N N N -1.263 19.669 6.138  -4.687 -1.016 0.859   H83  NT 42 
NT H7   H7   H 0 1 N N N 0.310  17.816 8.831  -4.139 -0.241 3.358   H7   NT 43 
NT HN6  HN6  H 0 1 N N N 2.940  21.050 5.308  1.063  -0.441 0.998   HN6  NT 44 
NT H11  H11  H 0 1 N N N 4.042  22.152 3.201  -0.346 -0.121 -2.560  H11  NT 45 
NT H141 1H14 H 0 0 N N N -0.098 25.898 2.685  4.595  -1.280 -3.254  H141 NT 46 
NT H142 2H14 H 0 0 N N N 1.592  26.350 2.327  4.253  0.266  -4.066  H142 NT 47 
NT H143 3H14 H 0 0 N N N 0.762  25.240 1.265  4.955  0.255  -2.430  H143 NT 48 
NT H13  H13  H 0 1 N N N 0.097  23.587 4.300  3.347  -0.422 -0.406  H13  NT 49 
NT HN8  HN8  H 0 1 N N N 4.776  22.929 1.521  -0.369 0.303  -4.688  HN8  NT 50 
NT H161 1H16 H 0 0 N N N 6.121  23.679 -0.399 0.880  0.969  -7.131  H161 NT 51 
NT H162 2H16 H 0 0 N N N 5.243  25.137 -0.462 0.589  -0.786 -7.110  H162 NT 52 
NT H171 1H17 H 0 0 N N N 6.495  25.842 1.865  -1.814 -0.382 -6.656  H171 NT 53 
NT H172 2H17 H 0 0 N N N 7.485  24.485 1.657  -1.523 1.373  -6.678  H172 NT 54 
NT HN9  HN9  H 0 1 N N N 8.031  27.969 -0.011 -0.403 0.241  -10.295 HN9  NT 55 
NT HN01 1HN0 H 0 0 N N N 9.436  25.883 -1.071 -2.671 0.619  -10.111 HN01 NT 56 
NT HN02 2HN0 H 0 0 N N N 8.576  24.473 -0.848 -3.355 0.751  -8.582  HN02 NT 57 
# 
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 
NT C1  N1   DOUB N N 1  
NT C1  N2   SING N N 2  
NT C1  N3   SING N N 3  
NT N1  HN1  SING N N 4  
NT N2  HN21 SING N N 5  
NT N2  HN22 SING N N 6  
NT N3  C2   SING N N 7  
NT N3  HN3  SING N N 8  
NT C2  C3   SING N N 9  
NT C2  H21  SING N N 10 
NT C2  H22  SING N N 11 
NT C3  O1   DOUB N N 12 
NT C3  N4   SING N N 13 
NT N4  C4   SING N N 14 
NT N4  HN4  SING N N 15 
NT C4  C5   SING Y N 16 
NT C4  C7   DOUB Y N 17 
NT C5  C6   DOUB Y N 18 
NT C5  H5   SING N N 19 
NT C6  N5   SING Y N 20 
NT C6  C9   SING N N 21 
NT N5  C8   SING N N 22 
NT N5  C7   SING Y N 23 
NT C8  H81  SING N N 24 
NT C8  H82  SING N N 25 
NT C8  H83  SING N N 26 
NT C7  H7   SING N N 27 
NT C9  O2   DOUB N N 28 
NT C9  N6   SING N N 29 
NT N6  C10  SING N N 30 
NT N6  HN6  SING N N 31 
NT C10 C11  SING Y N 32 
NT C10 C13  DOUB Y N 33 
NT C11 C12  DOUB Y N 34 
NT C11 H11  SING N N 35 
NT C12 N7   SING Y N 36 
NT C12 C15  SING N N 37 
NT N7  C14  SING N N 38 
NT N7  C13  SING Y N 39 
NT C14 H141 SING N N 40 
NT C14 H142 SING N N 41 
NT C14 H143 SING N N 42 
NT C13 H13  SING N N 43 
NT C15 O3   DOUB N N 44 
NT C15 N8   SING N N 45 
NT N8  C16  SING N N 46 
NT N8  HN8  SING N N 47 
NT C16 C17  SING N N 48 
NT C16 H161 SING N N 49 
NT C16 H162 SING N N 50 
NT C17 C18  SING N N 51 
NT C17 H171 SING N N 52 
NT C17 H172 SING N N 53 
NT C18 N9   DOUB N N 54 
NT C18 N10  SING N N 55 
NT N9  HN9  SING N N 56 
NT N10 HN01 SING N N 57 
NT N10 HN02 SING N N 58 
# 
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 
NT SMILES           ACDLabs              10.04 O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C 
NT InChI            InChI                1.02b 
InChI=1/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)/f/h19,21,23-26H,20,22H2/b19-14?,21-18+ 
NT InChIKey         InChI                1.02b IDBIFFKSXLYUOT-JVULTYOPDK 
NT SMILES_CANONICAL CACTVS               3.341 Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N 
NT SMILES           CACTVS               3.341 Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N 
NT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N 
NT SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)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 
NT "SYSTEMATIC NAME" ACDLabs              10.04 N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide 
NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-pyrrole-2-carboxamide         
# 
