data_IGN
#

_chem_comp.id                                   IGN
_chem_comp.name                                 "{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H38 N6 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "INOGATRAN (ASTRA-ZENECA)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-10-23
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       438.564
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IGN
_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       1K1O
_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
IGN  C1    C1    C  0  1  N  N  N  43.440  22.982  50.915   2.085   0.466   1.381  C1    IGN   1  
IGN  O2    O2    O  0  1  N  N  N  44.539  23.454  51.163   1.905   1.665   1.365  O2    IGN   2  
IGN  N3    N3    N  0  1  N  N  N  43.275  21.688  50.511   1.634  -0.268   2.417  N3    IGN   3  
IGN  C4    C4    C  0  1  N  N  N  44.440  20.841  50.364   0.925   0.380   3.522  C4    IGN   4  
IGN  C5    C5    C  0  1  N  N  N  44.249  19.546  51.181   0.523  -0.670   4.558  C5    IGN   5  
IGN  C6    C6    C  0  1  N  N  N  45.605  19.061  51.720  -0.217   0.007   5.713  C6    IGN   6  
IGN  N7    N7    N  0  1  N  N  N  45.415  17.981  52.672  -0.602  -0.999   6.705  N7    IGN   7  
IGN  C8    C8    C  0  1  N  N  N  45.871  18.063  53.889  -1.283  -0.622   7.838  C8    IGN   8  
IGN  N9    N9    N  0  1  N  N  N  46.322  19.180  54.413  -1.586   0.630   8.030  N9    IGN   9  
IGN  N10   N10   N  0  1  N  N  N  45.899  16.986  54.613  -1.644  -1.567   8.769  N10   IGN  10  
IGN  N11   N11   N  0  1  N  N  N  42.487  24.914  52.077   2.005  -0.114  -0.978  N11   IGN  11  
IGN  C12   C12   C  0  1  N  N  S  42.222  23.878  51.050   2.815  -0.202   0.244  C12   IGN  12  
IGN  C13   C13   C  0  1  N  N  N  42.017  24.503  49.671   4.152   0.505   0.006  C13   IGN  13  
IGN  C14   C14   C  0  1  N  N  N  40.831  25.508  49.685   4.824  -0.086  -1.235  C14   IGN  14  
IGN  C15   C15   C  0  1  N  N  N  41.182  26.625  50.708   3.932   0.141  -2.457  C15   IGN  15  
IGN  C16   C16   C  0  1  N  N  N  41.445  26.016  52.112   2.592  -0.569  -2.247  C16   IGN  16  
IGN  O31   O31   O  0  1  N  N  N  43.075  23.183  53.490   0.241   0.653   0.126  O31   IGN  17  
IGN  C32   C32   C  0  1  N  N  N  42.675  24.361  53.324   0.752   0.378  -0.939  C32   IGN  18  
IGN  C33   C33   C  0  1  N  N  R  42.387  25.193  54.534  -0.015   0.587  -2.219  C33   IGN  19  
IGN  C34   C34   C  0  1  N  N  N  41.253  24.491  55.375  -0.317  -0.768  -2.860  C34   IGN  20  
IGN  C51   C51   C  0  1  N  N  N  39.048  24.518  56.538  -0.039   0.116  -5.180  C51   IGN  21  
IGN  C52   C52   C  0  1  N  N  N  40.112  25.425  55.838  -1.011  -0.552  -4.206  C52   IGN  22  
IGN  C53   C53   C  0  1  N  N  N  39.476  26.239  54.662  -1.454  -1.902  -4.774  C53   IGN  23  
IGN  C54   C54   C  0  1  N  N  N  38.108  26.859  55.043  -2.149  -1.686  -6.120  C54   IGN  24  
IGN  C55   C55   C  0  1  N  N  N  37.167  25.763  55.509  -1.177  -1.017  -7.094  C55   IGN  25  
IGN  C56   C56   C  0  1  N  N  N  37.715  25.228  56.822  -0.734   0.332  -6.526  C56   IGN  26  
IGN  N21   N21   N  0  1  N  N  N  43.521  25.300  55.418  -1.276   1.281  -1.925  N21   IGN  27  
IGN  C22   C22   C  0  1  N  N  N  44.847  24.903  54.938  -2.106   0.342  -1.159  C22   IGN  28  
IGN  C23   C23   C  0  1  N  N  N  45.734  24.721  56.122  -3.452   0.966  -0.890  C23   IGN  29  
IGN  O24   O24   O  0  1  N  N  N  45.239  24.727  57.286  -3.694   2.078  -1.295  O24   IGN  30  
IGN  O25   O25   O  0  1  N  N  N  47.046  24.580  55.949  -4.381   0.285  -0.200  O25   IGN  31  
IGN  H31   1H3   H  0  1  N  N  N  42.324  21.368  50.327   1.778  -1.227   2.430  H31   IGN  32  
IGN  H41   1H4   H  0  1  N  N  N  45.382  21.373  50.634   0.031   0.874   3.140  H41   IGN  33  
IGN  H42   2H4   H  0  1  N  N  N  44.674  20.632  49.294   1.577   1.119   3.988  H42   IGN  34  
IGN  H51   1H5   H  0  1  N  N  N  43.725  18.755  50.595   1.416  -1.164   4.940  H51   IGN  35  
IGN  H52   2H5   H  0  1  N  N  N  43.496  19.672  51.994  -0.129  -1.409   4.092  H52   IGN  36  
IGN  H61   1H6   H  0  1  N  N  N  46.202  19.897  52.154  -1.110   0.501   5.331  H61   IGN  37  
IGN  H62   2H6   H  0  1  N  N  N  46.299  18.772  50.897   0.435   0.746   6.179  H62   IGN  38  
IGN  H71   1H7   H  0  1  N  N  N  45.783  17.126  52.255  -0.376  -1.931   6.562  H71   IGN  39  
IGN  H91   1H9   H  0  1  N  N  N  47.248  19.310  54.006  -1.331   1.297   7.373  H91   IGN  40  
IGN  H101  1H10  H  0  0  N  N  N  46.417  16.264  54.113  -2.125  -1.301   9.568  H101  IGN  41  
IGN  H102  2H10  H  0  0  N  N  N  46.256  17.050  55.566  -1.422  -2.500   8.624  H102  IGN  42  
IGN  H121  1H12  H  0  0  N  N  N  41.311  23.321  51.371   2.993  -1.248   0.490  H121  IGN  43  
IGN  H131  1H13  H  0  0  N  N  N  41.888  23.726  48.882   3.978   1.570  -0.147  H131  IGN  44  
IGN  H132  2H13  H  0  0  N  N  N  42.952  24.976  49.291   4.799   0.363   0.872  H132  IGN  45  
IGN  H141  1H14  H  0  0  N  N  N  39.850  25.021  49.891   5.787   0.398  -1.392  H141  IGN  46  
IGN  H142  2H14  H  0  0  N  N  N  40.585  25.906  48.673   4.975  -1.156  -1.090  H142  IGN  47  
IGN  H151  1H15  H  0  0  N  N  N  40.399  27.418  50.741   3.760   1.210  -2.587  H151  IGN  48  
IGN  H152  2H15  H  0  0  N  N  N  42.037  27.250  50.361   4.421  -0.259  -3.345  H152  IGN  49  
IGN  H161  1H16  H  0  0  N  N  N  41.720  26.807  52.848   1.917  -0.329  -3.068  H161  IGN  50  
IGN  H162  2H16  H  0  0  N  N  N  40.498  25.659  52.580   2.752  -1.647  -2.207  H162  IGN  51  
IGN  H331  1H33  H  0  0  N  N  N  42.103  26.206  54.165   0.579   1.190  -2.905  H331  IGN  52  
IGN  H341  1H34  H  0  0  N  N  N  41.695  23.960  56.250   0.614  -1.311  -3.015  H341  IGN  53  
IGN  H342  2H34  H  0  0  N  N  N  40.836  23.624  54.812  -0.968  -1.344  -2.203  H342  IGN  54  
IGN  H511  1H51  H  0  0  N  N  N  39.464  24.076  57.473   0.275   1.078  -4.776  H511  IGN  55  
IGN  H512  2H51  H  0  0  N  N  N  38.879  23.586  55.949   0.832  -0.522  -5.320  H512  IGN  56  
IGN  H521  1H52  H  0  0  N  N  N  40.516  26.195  56.537  -1.883   0.086  -4.067  H521  IGN  57  
IGN  H531  1H53  H  0  0  N  N  N  39.392  25.616  53.741  -0.582  -2.541  -4.913  H531  IGN  58  
IGN  H532  2H53  H  0  0  N  N  N  40.180  27.018  54.287  -2.147  -2.378  -4.080  H532  IGN  59  
IGN  H541  1H54  H  0  0  N  N  N  37.673  27.463  54.212  -3.021  -1.047  -5.980  H541  IGN  60  
IGN  H542  2H54  H  0  0  N  N  N  38.210  27.675  55.796  -2.464  -2.648  -6.524  H542  IGN  61  
IGN  H551  1H55  H  0  0  N  N  N  37.011  24.967  54.744  -1.672  -0.864  -8.053  H551  IGN  62  
IGN  H552  2H55  H  0  0  N  N  N  36.107  26.100  55.583  -0.305  -1.656  -7.233  H552  IGN  63  
IGN  H561  1H56  H  0  0  N  N  N  37.809  26.020  57.602  -1.606   0.971  -6.387  H561  IGN  64  
IGN  H562  2H56  H  0  0  N  N  N  36.986  24.574  57.356  -0.041   0.808  -7.220  H562  IGN  65  
IGN  H211  1H21  H  0  0  N  N  N  43.317  24.785  56.274  -1.050   2.043  -1.303  H211  IGN  66  
IGN  H221  1H22  H  0  0  N  N  N  45.266  25.618  54.192  -2.239  -0.575  -1.731  H221  IGN  67  
IGN  H222  2H22  H  0  0  N  N  N  44.815  24.002  54.282  -1.616   0.113  -0.212  H222  IGN  68  
IGN  H251  1H25  H  0  0  N  N  N  47.611  24.464  56.704  -5.244   0.685  -0.027  H251  IGN  69  
#   #
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
IGN  C1   O2    DOUB  N  N   1  
IGN  C1   N3    SING  N  N   2  
IGN  C1   C12   SING  N  N   3  
IGN  N3   C4    SING  N  N   4  
IGN  N3   H31   SING  N  N   5  
IGN  C4   C5    SING  N  N   6  
IGN  C4   H41   SING  N  N   7  
IGN  C4   H42   SING  N  N   8  
IGN  C5   C6    SING  N  N   9  
IGN  C5   H51   SING  N  N  10  
IGN  C5   H52   SING  N  N  11  
IGN  C6   N7    SING  N  N  12  
IGN  C6   H61   SING  N  N  13  
IGN  C6   H62   SING  N  N  14  
IGN  N7   C8    SING  N  N  15  
IGN  N7   H71   SING  N  N  16  
IGN  C8   N9    DOUB  N  N  17  
IGN  C8   N10   SING  N  N  18  
IGN  N9   H91   SING  N  N  19  
IGN  N10  H101  SING  N  N  20  
IGN  N10  H102  SING  N  N  21  
IGN  N11  C12   SING  N  N  22  
IGN  N11  C16   SING  N  N  23  
IGN  N11  C32   SING  N  N  24  
IGN  C12  C13   SING  N  N  25  
IGN  C12  H121  SING  N  N  26  
IGN  C13  C14   SING  N  N  27  
IGN  C13  H131  SING  N  N  28  
IGN  C13  H132  SING  N  N  29  
IGN  C14  C15   SING  N  N  30  
IGN  C14  H141  SING  N  N  31  
IGN  C14  H142  SING  N  N  32  
IGN  C15  C16   SING  N  N  33  
IGN  C15  H151  SING  N  N  34  
IGN  C15  H152  SING  N  N  35  
IGN  C16  H161  SING  N  N  36  
IGN  C16  H162  SING  N  N  37  
IGN  O31  C32   DOUB  N  N  38  
IGN  C32  C33   SING  N  N  39  
IGN  C33  C34   SING  N  N  40  
IGN  C33  N21   SING  N  N  41  
IGN  C33  H331  SING  N  N  42  
IGN  C34  C52   SING  N  N  43  
IGN  C34  H341  SING  N  N  44  
IGN  C34  H342  SING  N  N  45  
IGN  C51  C52   SING  N  N  46  
IGN  C51  C56   SING  N  N  47  
IGN  C51  H511  SING  N  N  48  
IGN  C51  H512  SING  N  N  49  
IGN  C52  C53   SING  N  N  50  
IGN  C52  H521  SING  N  N  51  
IGN  C53  C54   SING  N  N  52  
IGN  C53  H531  SING  N  N  53  
IGN  C53  H532  SING  N  N  54  
IGN  C54  C55   SING  N  N  55  
IGN  C54  H541  SING  N  N  56  
IGN  C54  H542  SING  N  N  57  
IGN  C55  C56   SING  N  N  58  
IGN  C55  H551  SING  N  N  59  
IGN  C55  H552  SING  N  N  60  
IGN  C56  H561  SING  N  N  61  
IGN  C56  H562  SING  N  N  62  
IGN  N21  C22   SING  N  N  63  
IGN  N21  H211  SING  N  N  64  
IGN  C22  C23   SING  N  N  65  
IGN  C22  H221  SING  N  N  66  
IGN  C22  H222  SING  N  N  67  
IGN  C23  O24   DOUB  N  N  68  
IGN  C23  O25   SING  N  N  69  
IGN  O25  H251  SING  N  N  70  
#   #
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
IGN  SMILES            ACDLabs               10.04  "O=C(N1C(C(=O)NCCCNC(=[N@H])N)CCCC1)C(NCC(=O)O)CC2CCCCC2"  
IGN  SMILES_CANONICAL  CACTVS                3.341  "NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O"  
IGN  SMILES            CACTVS                3.341  "NC(=N)NCCCNC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC(O)=O"  
IGN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCNC(=N)N)NCC(=O)O"  
IGN  SMILES            "OpenEye OEToolkits"  1.5.0  "C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N)N)NCC(=O)O"  
IGN  InChI             InChI                 1.03   "InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1"  
IGN  InChIKey          InChI                 1.03   CDPROXZBMHOBTQ-SJORKVTESA-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
IGN  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-[(1R)-2-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine"  
IGN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[[(2R)-1-[(2S)-2-(3-carbamimidamidopropylcarbamoyl)piperidin-1-yl]-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
IGN  "Create component"   2001-10-23  RCSB  
IGN  "Modify descriptor"  2011-06-04  RCSB  
IGN  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IGN
_pdbx_chem_comp_synonyms.name        "INOGATRAN (ASTRA-ZENECA)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
