data_NC7
# 
_chem_comp.id                                    NC7 
_chem_comp.name                                  "7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-21 
_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                        270.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NC7 
_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        1ZD5 
_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 
NC7 C1   C1   C 0 1 N N N -17.951 -10.079 67.062 -4.686 -0.140 -0.217 C1   NC7 1  
NC7 N2   N2   N 0 1 N N N -18.493 -8.974  66.248 -3.371 -0.700 0.102  N2   NC7 2  
NC7 C3   C3   C 0 1 N N N -17.894 -8.586  65.071 -2.253 -0.013 -0.206 C3   NC7 3  
NC7 N4   N4   N 0 1 N N N -18.335 -7.433  64.489 -1.043 -0.529 0.087  N4   NC7 4  
NC7 C5   C5   C 0 1 N N N -17.468 -6.993  63.429 0.172  0.218  -0.247 C5   NC7 5  
NC7 C6   C6   C 0 1 N N N -17.825 -7.386  61.988 1.400  -0.584 0.189  C6   NC7 6  
NC7 C7   C7   C 0 1 N N N -16.571 -6.834  61.363 2.669  0.196  -0.160 C7   NC7 7  
NC7 C8   C8   C 0 1 N N N -16.261 -6.848  59.889 3.897  -0.606 0.276  C8   NC7 8  
NC7 C9   C9   C 0 1 N N N -14.858 -6.252  60.077 5.166  0.174  -0.073 C9   NC7 9  
NC7 O10  O10  O 0 1 N N N -16.918 -9.145  64.646 -2.336 1.072  -0.748 O10  NC7 10 
NC7 C11  C11  C 0 1 N N N -13.942 -5.993  58.910 6.394  -0.628 0.363  C11  NC7 11 
NC7 C12  C12  C 0 1 N N N -12.589 -5.487  59.436 7.644  0.141  0.019  C12  NC7 12 
NC7 O13  O13  O 0 1 N N N -11.769 -5.230  58.412 8.849  -0.373 0.311  O13  NC7 13 
NC7 O14  O14  O 0 1 N N N -12.238 -5.312  60.610 7.561  1.219  -0.520 O14  NC7 14 
NC7 C15  C15  C 0 1 N N N -17.644 -9.584  68.490 -5.702 -1.274 -0.365 C15  NC7 15 
NC7 C16  C16  C 0 1 N N N -17.107 -10.726 69.384 -7.076 -0.689 -0.698 C16  NC7 16 
NC7 C17  C17  C 0 1 N N N -18.092 -11.923 69.427 -7.518 0.248  0.428  C17  NC7 17 
NC7 C18  C18  C 0 1 N N N -18.454 -12.413 68.004 -6.502 1.382  0.576  C18  NC7 18 
NC7 C19  C19  C 0 1 N N N -18.987 -11.246 67.128 -5.128 0.797  0.909  C19  NC7 19 
NC7 H1   H1   H 0 1 N N N -17.022 -10.440 66.597 -4.627 0.418  -1.152 H1   NC7 20 
NC7 HN2  HN2  H 0 1 N N N -19.315 -8.496  66.559 -3.305 -1.566 0.534  HN2  NC7 21 
NC7 HN4  HN4  H 0 1 N N N -19.165 -6.950  64.767 -0.977 -1.394 0.520  HN4  NC7 22 
NC7 H51  1H5  H 0 1 N N N -16.511 -7.498  63.625 0.163  1.178  0.270  H51  NC7 23 
NC7 H52  2H5  H 0 1 N N N -17.461 -5.894  63.463 0.211  0.385  -1.323 H52  NC7 24 
NC7 H61  1H6  H 0 1 N N N -18.783 -7.018  61.593 1.410  -1.544 -0.327 H61  NC7 25 
NC7 H62  2H6  H 0 1 N N N -17.969 -8.466  61.836 1.361  -0.751 1.266  H62  NC7 26 
NC7 H71  1H7  H 0 1 N N N -15.820 -7.544  61.741 2.660  1.156  0.357  H71  NC7 27 
NC7 H72  2H7  H 0 1 N N N -16.572 -5.768  61.636 2.708  0.363  -1.236 H72  NC7 28 
NC7 H81  1H8  H 0 1 N N N -16.956 -6.335  59.208 3.907  -1.566 -0.240 H81  NC7 29 
NC7 H82  2H8  H 0 1 N N N -16.287 -7.841  59.416 3.858  -0.773 1.353  H82  NC7 30 
NC7 H91  1H9  H 0 1 N N N -14.330 -7.046  60.626 5.156  1.134  0.444  H91  NC7 31 
NC7 H92  2H9  H 0 1 N N N -15.015 -5.272  60.551 5.205  0.341  -1.149 H92  NC7 32 
NC7 H111 1H11 H 0 0 N N N -14.389 -5.236  58.249 6.403  -1.587 -0.153 H111 NC7 33 
NC7 H112 2H11 H 0 0 N N N -13.793 -6.924  58.344 6.355  -0.795 1.440  H112 NC7 34 
NC7 H13  H13  H 0 1 N N N -10.937 -4.914  58.744 9.651  0.120  0.091  H13  NC7 35 
NC7 H151 1H15 H 0 0 N N N -18.578 -9.208  68.934 -5.387 -1.942 -1.167 H151 NC7 36 
NC7 H152 2H15 H 0 0 N N N -16.884 -8.791  68.434 -5.762 -1.832 0.570  H152 NC7 37 
NC7 H161 1H16 H 0 0 N N N -16.987 -10.339 70.407 -7.016 -0.131 -1.632 H161 NC7 38 
NC7 H162 2H16 H 0 0 N N N -16.145 -11.072 68.978 -7.799 -1.497 -0.803 H162 NC7 39 
NC7 H171 1H17 H 0 0 N N N -19.016 -11.593 69.924 -8.496 0.665  0.191  H171 NC7 40 
NC7 H172 2H17 H 0 0 N N N -17.620 -12.750 69.977 -7.577 -0.310 1.363  H172 NC7 41 
NC7 H181 1H18 H 0 0 N N N -19.242 -13.176 68.087 -6.442 1.941  -0.359 H181 NC7 42 
NC7 H182 2H18 H 0 0 N N N -17.553 -12.831 67.531 -6.817 2.050  1.378  H182 NC7 43 
NC7 H191 1H19 H 0 0 N N N -19.159 -11.622 66.109 -5.188 0.239  1.843  H191 NC7 44 
NC7 H192 2H19 H 0 0 N N N -19.923 -10.869 67.565 -4.405 1.605  1.014  H192 NC7 45 
# 
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 
NC7 C1  N2   SING N N 1  
NC7 C1  C15  SING N N 2  
NC7 C1  C19  SING N N 3  
NC7 C1  H1   SING N N 4  
NC7 N2  C3   SING N N 5  
NC7 N2  HN2  SING N N 6  
NC7 C3  N4   SING N N 7  
NC7 C3  O10  DOUB N N 8  
NC7 N4  C5   SING N N 9  
NC7 N4  HN4  SING N N 10 
NC7 C5  C6   SING N N 11 
NC7 C5  H51  SING N N 12 
NC7 C5  H52  SING N N 13 
NC7 C6  C7   SING N N 14 
NC7 C6  H61  SING N N 15 
NC7 C6  H62  SING N N 16 
NC7 C7  C8   SING N N 17 
NC7 C7  H71  SING N N 18 
NC7 C7  H72  SING N N 19 
NC7 C8  C9   SING N N 20 
NC7 C8  H81  SING N N 21 
NC7 C8  H82  SING N N 22 
NC7 C9  C11  SING N N 23 
NC7 C9  H91  SING N N 24 
NC7 C9  H92  SING N N 25 
NC7 C11 C12  SING N N 26 
NC7 C11 H111 SING N N 27 
NC7 C11 H112 SING N N 28 
NC7 C12 O13  SING N N 29 
NC7 C12 O14  DOUB N N 30 
NC7 O13 H13  SING N N 31 
NC7 C15 C16  SING N N 32 
NC7 C15 H151 SING N N 33 
NC7 C15 H152 SING N N 34 
NC7 C16 C17  SING N N 35 
NC7 C16 H161 SING N N 36 
NC7 C16 H162 SING N N 37 
NC7 C17 C18  SING N N 38 
NC7 C17 H171 SING N N 39 
NC7 C17 H172 SING N N 40 
NC7 C18 C19  SING N N 41 
NC7 C18 H181 SING N N 42 
NC7 C18 H182 SING N N 43 
NC7 C19 H191 SING N N 44 
NC7 C19 H192 SING N N 45 
# 
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 
NC7 SMILES           ACDLabs              10.04 O=C(NC1CCCCC1)NCCCCCCC(=O)O                                                                                         
NC7 InChI            InChI                1.02b InChI=1/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)/f/h15-17H 
NC7 InChIKey         InChI                1.02b GYTIWWDVOFXKPF-TXSGWPFECW                                                                                           
NC7 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCNC(=O)NC1CCCCC1                                                                                         
NC7 SMILES           CACTVS               3.341 OC(=O)CCCCCCNC(=O)NC1CCCCC1                                                                                         
NC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)NCCCCCCC(=O)O                                                                                       
NC7 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)NCCCCCCC(=O)O                                                                                       
# 
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 
NC7 "SYSTEMATIC NAME" ACDLabs              10.04 "7-[(cyclohexylcarbamoyl)amino]heptanoic acid" 
NC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-(cyclohexylcarbamoylamino)heptanoic acid"   
# 
