data_MD2
# 
_chem_comp.id                                    MD2 
_chem_comp.name                                  "N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MDL72527 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-03 
_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                        192.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MD2 
_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        1B5Q 
_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 
MD2 C1   C1   C 0 1 N N N 67.711 53.146 17.067 1.541  0.045  7.214  C1   MD2 1  
MD2 C6   C6   C 0 1 N N N 68.434 47.939 15.925 -0.419 0.452  1.868  C6   MD2 2  
MD2 C7   C7   C 0 1 N N N 68.327 46.476 16.338 -0.400 -0.443 0.628  C7   MD2 3  
MD2 C11  C11  C 0 1 N N N 71.098 44.165 19.410 -0.392 -0.549 -4.225 C11  MD2 4  
MD2 C12  C12  C 0 1 N N N 71.103 42.725 19.888 -0.405 0.246  -5.504 C12  MD2 5  
MD2 C2   C2   C 0 1 N N N 67.116 51.958 17.156 0.565  -0.108 6.359  C2   MD2 6  
MD2 C3   C3   C 0 1 N N N 66.522 50.780 17.283 -0.411 -0.262 5.503  C3   MD2 7  
MD2 C4   C4   C 0 1 N N N 66.979 49.339 17.488 -0.424 0.533  4.224  C4   MD2 8  
MD2 N5   N5   N 0 1 N N N 67.233 48.717 16.190 -0.405 -0.382 3.076  N5   MD2 9  
MD2 C8   C8   C 0 1 N N N 69.687 45.979 16.810 -0.415 0.427  -0.629 C8   MD2 10 
MD2 C9   C9   C 0 1 N N N 69.468 44.664 17.559 -0.396 -0.468 -1.869 C9   MD2 11 
MD2 N10  N10  N 0 1 N N N 70.774 44.140 17.976 -0.411 0.367  -3.077 N10  MD2 12 
MD2 C13  C13  C 0 1 N N N 69.899 42.189 20.144 0.578  0.130  -6.357 C13  MD2 13 
MD2 C14  C14  C 0 1 N N N 68.709 41.684 20.400 1.562  0.014  -7.209 C14  MD2 14 
MD2 HC11 1HC1 H 0 0 N N N 68.152 53.757 17.872 1.465  0.790  7.992  HC11 MD2 15 
MD2 HC1A 2HC1 H 0 0 N N N 68.223 53.538 16.172 2.426  -0.569 7.140  HC1A MD2 16 
MD2 HC61 1HC6 H 0 0 N N N 69.322 48.416 16.400 -1.321 1.064  1.861  HC61 MD2 17 
MD2 HC62 2HC6 H 0 0 N N N 68.726 48.022 14.852 0.457  1.099  1.863  HC62 MD2 18 
MD2 HC71 1HC7 H 0 0 N N N 67.530 46.311 17.100 0.501  -1.055 0.636  HC71 MD2 19 
MD2 HC72 2HC7 H 0 0 N N N 67.904 45.839 15.526 -1.278 -1.089 0.633  HC72 MD2 20 
MD2 H111 1H11 H 0 0 N N N 70.417 44.820 20.001 0.509  -1.160 -4.187 H111 MD2 21 
MD2 H112 2H11 H 0 0 N N N 72.047 44.704 19.635 -1.269 -1.194 -4.189 H112 MD2 22 
MD2 HC12 HC12 H 0 0 N N N 71.977 42.071 20.048 -1.228 0.913  -5.717 HC12 MD2 23 
MD2 HC3  HC3  H 0 1 N N N 65.454 51.047 17.203 -1.208 -0.960 5.713  HC3  MD2 24 
MD2 HC41 1HC4 H 0 0 N N N 67.860 49.269 18.167 -1.326 1.144  4.186  HC41 MD2 25 
MD2 HC42 2HC4 H 0 0 N N N 66.256 48.751 18.102 0.453  1.179  4.188  HC42 MD2 26 
MD2 HN5  HN5  H 0 1 N N N 66.428 48.131 15.964 0.488  -0.851 3.094  HN5  MD2 27 
MD2 HC81 1HC8 H 0 0 N N N 70.426 45.887 15.980 -1.317 1.039  -0.637 HC81 MD2 28 
MD2 HC82 2HC8 H 0 0 N N N 70.238 46.735 17.415 0.461  1.073  -0.634 HC82 MD2 29 
MD2 HC91 1HC9 H 0 0 N N N 68.758 44.771 18.412 0.505  -1.080 -1.862 HC91 MD2 30 
MD2 HC92 2HC9 H 0 0 N N N 68.881 43.925 16.963 -1.274 -1.114 -1.864 HC92 MD2 31 
MD2 HN10 HN10 H 0 0 N N N 70.881 43.188 17.624 -1.304 0.835  -3.095 HN10 MD2 32 
MD2 H141 1H14 H 0 0 N N N 68.151 41.680 21.351 2.422  0.663  -7.133 H141 MD2 33 
MD2 H142 2H14 H 0 0 N N N 68.045 41.135 19.710 1.514  -0.729 -7.990 H142 MD2 34 
# 
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 
MD2 C1  C2   DOUB N N 1  
MD2 C1  HC11 SING N N 2  
MD2 C1  HC1A SING N N 3  
MD2 C6  C7   SING N N 4  
MD2 C6  N5   SING N N 5  
MD2 C6  HC61 SING N N 6  
MD2 C6  HC62 SING N N 7  
MD2 C7  C8   SING N N 8  
MD2 C7  HC71 SING N N 9  
MD2 C7  HC72 SING N N 10 
MD2 C11 C12  SING N N 11 
MD2 C11 N10  SING N N 12 
MD2 C11 H111 SING N N 13 
MD2 C11 H112 SING N N 14 
MD2 C12 C13  DOUB N N 15 
MD2 C12 HC12 SING N N 16 
MD2 C2  C3   DOUB N N 17 
MD2 C3  C4   SING N N 18 
MD2 C3  HC3  SING N N 19 
MD2 C4  N5   SING N N 20 
MD2 C4  HC41 SING N N 21 
MD2 C4  HC42 SING N N 22 
MD2 N5  HN5  SING N N 23 
MD2 C8  C9   SING N N 24 
MD2 C8  HC81 SING N N 25 
MD2 C8  HC82 SING N N 26 
MD2 C9  N10  SING N N 27 
MD2 C9  HC91 SING N N 28 
MD2 C9  HC92 SING N N 29 
MD2 N10 HN10 SING N N 30 
MD2 C13 C14  DOUB N N 31 
MD2 C14 H141 SING N N 32 
MD2 C14 H142 SING N N 33 
# 
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 
MD2 SMILES           ACDLabs              10.04 C(=C\CNCCCCNC/C=C=C)=C                                                    
MD2 InChI            InChI                1.02b InChI=1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2 
MD2 InChIKey         InChI                1.02b IKSQCMLJDHRWOA-UHFFFAOYAK                                                 
MD2 SMILES_CANONICAL CACTVS               3.341 [CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]                                      
MD2 SMILES           CACTVS               3.341 [CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]                                      
MD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C=CCNCCCCNCC=C=C                                                        
MD2 SMILES           "OpenEye OEToolkits" 1.5.0 C=C=CCNCCCCNCC=C=C                                                        
# 
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 
MD2 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-dibuta-2,3-dien-1-ylbutane-1,4-diamine" 
MD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-di(buta-2,3-dienyl)butane-1,4-diamine"  
# 
