data_YCN
#

_chem_comp.id                                   YCN
_chem_comp.name                                 "1,4,7,10-tetraazacyclododecane"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H20 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Cyclen
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-20
_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                       172.271
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YCN
_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       3L8Y
_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
YCN  C1   C1   C  0  1  N  N  N  11.100  -34.097  -31.906   1.370  -2.043  -0.396  C1   YCN   1  
YCN  N1   N1   N  0  1  N  N  N  11.817  -34.322  -33.185   0.173  -2.402   0.376  N1   YCN   2  
YCN  C2   C2   C  0  1  N  N  N  11.361  -32.689  -31.341   2.211  -1.044   0.403  C2   YCN   3  
YCN  N2   N2   N  0  1  N  N  N  10.693  -31.544  -31.983   2.399   0.180  -0.387  N2   YCN   4  
YCN  C3   C3   C  0  1  N  N  N  11.208  -30.275  -31.431   2.041   1.371   0.394  C3   YCN   5  
YCN  N3   N3   N  0  1  N  N  N  13.159  -30.735  -33.009  -0.174   2.415   0.378  N3   YCN   6  
YCN  C4   C4   C  0  1  N  N  N  12.560  -29.834  -32.029   1.056   2.228  -0.403  C4   YCN   7  
YCN  N4   N4   N  0  1  N  N  N  14.388  -32.788  -34.719  -2.424  -0.164  -0.379  N4   YCN   8  
YCN  C5   C5   C  0  1  N  N  N  14.513  -30.578  -33.528  -1.358   2.040  -0.406  C5   YCN   9  
YCN  C6   C6   C  0  1  N  N  N  15.185  -31.902  -33.887  -2.215   1.063   0.401  C6   YCN  10  
YCN  C7   C7   C  0  1  N  N  N  14.093  -34.172  -34.346  -2.039  -1.352   0.395  C7   YCN  11  
YCN  C8   C8   C  0  1  N  N  N  13.286  -34.163  -33.050  -1.047  -2.189  -0.414  C8   YCN  12  
YCN  H1   H1   H  0  1  N  N  N  10.020  -34.211  -32.083   1.959  -2.939  -0.592  H1   YCN  13  
YCN  H1A  H1A  H  0  1  N  N  N  11.446  -34.840  -31.173   1.070  -1.591  -1.341  H1A  YCN  14  
YCN  HN1  HN1  H  0  1  N  N  N  11.627  -35.254  -33.495   0.228  -3.354   0.707  HN1  YCN  15  
YCN  H2   H2   H  0  1  N  N  N  11.025  -32.703  -30.294   1.699  -0.801   1.334  H2   YCN  16  
YCN  H2A  H2A  H  0  1  N  N  N  12.443  -32.511  -31.427   3.182  -1.485   0.627  H2A  YCN  17  
YCN  HN2  HN2  H  0  1  N  N  N  10.869  -31.570  -32.967   3.344   0.245  -0.734  HN2  YCN  18  
YCN  H3   H3   H  0  1  N  N  N  10.470  -29.488  -31.643   1.579   1.064   1.333  H3   YCN  19  
YCN  H3A  H3A  H  0  1  N  N  N  11.342  -30.406  -30.347   2.940   1.951   0.604  H3A  YCN  20  
YCN  HN3  HN3  H  0  1  N  N  N  13.152  -31.635  -32.572  -0.135   1.898   1.244  HN3  YCN  21  
YCN  H4   H4   H  0  1  N  N  N  12.395  -28.869  -32.531   1.505   3.198  -0.612  H4   YCN  22  
YCN  H4A  H4A  H  0  1  N  N  N  13.271  -29.741  -31.195   0.817   1.728  -1.342  H4A  YCN  23  
YCN  HN4  HN4  H  0  1  N  N  N  13.497  -32.342  -34.800  -3.379  -0.233  -0.696  HN4  YCN  24  
YCN  H5   H5   H  0  1  N  N  N  14.462  -29.962  -34.438  -1.941   2.933  -0.633  H5   YCN  25  
YCN  H5A  H5A  H  0  1  N  N  N  15.121  -30.084  -32.756  -1.043   1.566  -1.335  H5A  YCN  26  
YCN  H6   H6   H  0  1  N  N  N  15.403  -32.432  -32.948  -3.179   1.522   0.621  H6   YCN  27  
YCN  H6A  H6A  H  0  1  N  N  N  16.109  -31.670  -34.436  -1.707   0.819   1.334  H6A  YCN  28  
YCN  H7   H7   H  0  1  N  N  N  13.511  -34.657  -35.144  -1.574  -1.041   1.331  H7   YCN  29  
YCN  H7A  H7A  H  0  1  N  N  N  15.032  -34.726  -34.197  -2.926  -1.948   0.611  H7A  YCN  30  
YCN  H8   H8   H  0  1  N  N  N  13.465  -33.194  -32.562  -0.796  -1.664  -1.336  H8   YCN  31  
YCN  H8A  H8A  H  0  1  N  N  N  13.649  -35.000  -32.435  -1.496  -3.152  -0.655  H8A  YCN  32  
#   #
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
YCN  C1  N1   SING  N  N   1  
YCN  C1  C2   SING  N  N   2  
YCN  N1  C8   SING  N  N   3  
YCN  C2  N2   SING  N  N   4  
YCN  N2  C3   SING  N  N   5  
YCN  C3  C4   SING  N  N   6  
YCN  N3  C4   SING  N  N   7  
YCN  N3  C5   SING  N  N   8  
YCN  N4  C6   SING  N  N   9  
YCN  N4  C7   SING  N  N  10  
YCN  C5  C6   SING  N  N  11  
YCN  C7  C8   SING  N  N  12  
YCN  C1  H1   SING  N  N  13  
YCN  C1  H1A  SING  N  N  14  
YCN  N1  HN1  SING  N  N  15  
YCN  C2  H2   SING  N  N  16  
YCN  C2  H2A  SING  N  N  17  
YCN  N2  HN2  SING  N  N  18  
YCN  C3  H3   SING  N  N  19  
YCN  C3  H3A  SING  N  N  20  
YCN  N3  HN3  SING  N  N  21  
YCN  C4  H4   SING  N  N  22  
YCN  C4  H4A  SING  N  N  23  
YCN  N4  HN4  SING  N  N  24  
YCN  C5  H5   SING  N  N  25  
YCN  C5  H5A  SING  N  N  26  
YCN  C6  H6   SING  N  N  27  
YCN  C6  H6A  SING  N  N  28  
YCN  C7  H7   SING  N  N  29  
YCN  C7  H7A  SING  N  N  30  
YCN  C8  H8   SING  N  N  31  
YCN  C8  H8A  SING  N  N  32  
#   #
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
YCN  SMILES_CANONICAL  CACTVS                3.352  C1CNCCNCCNCCN1  
YCN  SMILES            CACTVS                3.352  C1CNCCNCCNCCN1  
YCN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  C1CNCCNCCNCCN1  
YCN  SMILES            "OpenEye OEToolkits"  1.7.0  C1CNCCNCCNCCN1  
YCN  InChI             InChI                 1.03   "InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2"  
YCN  InChIKey          InChI                 1.03   QBPPRVHXOZRESW-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          YCN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "3,6,9,12-tetrazacyclododecane"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YCN  "Create component"   2010-01-20  PDBJ  
YCN  "Modify descriptor"  2011-06-04  RCSB  
YCN  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     YCN
_pdbx_chem_comp_synonyms.name        Cyclen
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
