data_HCW
# 
_chem_comp.id                                    HCW 
_chem_comp.name                                  "1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-16 
_chem_comp.pdbx_modified_date                    2011-11-11 
_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                        460.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCW 
_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        2YCR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HCW OBH  OBH  O 0 1 N N N -36.535 33.796 7.737  0.015   0.103  -0.339 OBH  HCW 1  
HCW CAV  CAV  C 0 1 N N N -37.104 32.982 8.437  0.007   1.301  -0.132 CAV  HCW 2  
HCW NAF  NAF  N 0 1 N N N -37.989 32.089 8.003  1.161   1.948  0.126  NAF  HCW 3  
HCW CAW  CAW  C 0 1 Y N N -38.469 31.833 6.763  2.351   1.228  0.262  CAW  HCW 4  
HCW CBB  CBB  C 0 1 Y N N -38.081 32.516 5.614  3.553   1.788  -0.155 CBB  HCW 5  
HCW CBA  CBA  C 0 1 Y N N -38.640 32.165 4.396  4.728   1.081  -0.022 CBA  HCW 6  
HCW CAX  CAX  C 0 1 Y N N -39.411 30.810 6.680  2.330   -0.046 0.821  CAX  HCW 7  
HCW CAY  CAY  C 0 1 Y N N -39.965 30.462 5.460  3.501   -0.759 0.957  CAY  HCW 8  
HCW CAZ  CAZ  C 0 1 Y N N -39.582 31.145 4.309  4.710   -0.201 0.533  CAZ  HCW 9  
HCW CBC  CBC  C 0 1 N N N -40.187 30.767 2.990  5.965   -0.961 0.676  CBC  HCW 10 
HCW CBD  CBD  C 0 1 N N N -39.798 31.460 1.718  5.945   -2.344 1.275  CBD  HCW 11 
HCW NAG  NAG  N 0 1 N N N -41.076 29.774 2.957  7.088   -0.440 0.286  NAG  HCW 12 
HCW NAH  NAH  N 0 1 N N N -41.737 29.358 1.889  8.281   -1.162 0.422  NAH  HCW 13 
HCW CBE  CBE  C 0 1 N N N -42.939 28.540 2.071  9.471   -0.609 0.009  CBE  HCW 14 
HCW NAI  NAI  N 0 1 N N N -43.532 28.651 3.417  10.670  -1.262 0.114  NAI  HCW 15 
HCW CBF  CBF  C 0 1 N N N -44.754 28.981 3.388  11.724  -0.384 -0.420 CBF  HCW 16 
HCW CBG  CBG  C 0 1 N N N -45.267 29.195 1.986  10.950  0.878  -0.851 CBG  HCW 17 
HCW NAJ  NAJ  N 0 1 N N N -44.049 28.978 1.236  9.553   0.569  -0.517 NAJ  HCW 18 
HCW NAE  NAE  N 0 1 N N N -36.932 32.867 9.752  -1.155  1.983  -0.167 NAE  HCW 19 
HCW CAS  CAS  C 0 1 Y N N -36.161 33.552 10.634 -2.362  1.299  -0.344 CAS  HCW 20 
HCW CAR  CAR  C 0 1 Y N N -35.290 34.598 10.335 -3.509  1.738  0.307  CAR  HCW 21 
HCW CAQ  CAQ  C 0 1 Y N N -34.573 35.193 11.362 -4.700  1.067  0.135  CAQ  HCW 22 
HCW CAP  CAP  C 0 1 Y N N -34.694 34.756 12.686 -4.754  -0.056 -0.696 CAP  HCW 23 
HCW CAU  CAU  C 0 1 Y N N -35.564 33.713 12.962 -3.598  -0.493 -1.349 CAU  HCW 24 
HCW CAT  CAT  C 0 1 Y N N -36.296 33.126 11.946 -2.412  0.186  -1.176 CAT  HCW 25 
HCW CAN  CAN  C 0 1 N N N -33.944 35.347 13.855 -6.026  -0.777 -0.882 CAN  HCW 26 
HCW CAO  CAO  C 0 1 N N N -32.951 36.469 13.756 -6.082  -1.987 -1.778 CAO  HCW 27 
HCW NAD  NAD  N 0 1 N N N -34.202 34.813 15.046 -7.098  -0.369 -0.274 NAD  HCW 28 
HCW NAC  NAC  N 0 1 N N N -33.667 35.120 16.125 -8.307  -1.055 -0.451 NAC  HCW 29 
HCW CAM  CAM  C 0 1 N N N -34.202 34.493 17.334 -9.443  -0.623 0.194  CAM  HCW 30 
HCW NAB  NAB  N 0 1 N N N -33.535 34.561 18.614 -9.459  0.408  0.975  NAB  HCW 31 
HCW CAL  CAL  C 0 1 N N N -34.246 33.706 19.544 -10.811 0.615  1.510  CAL  HCW 32 
HCW CAK  CAK  C 0 1 N N N -34.901 32.761 18.544 -11.640 -0.524 0.884  CAK  HCW 33 
HCW NAA  NAA  N 0 1 N N N -34.795 33.152 17.330 -10.655 -1.244 0.059  NAA  HCW 34 
HCW HAF  HAF  H 0 1 N N N -38.367 31.503 8.720  1.165   2.914  0.217  HAF  HCW 35 
HCW HAE  HAE  H 0 1 N N N -37.474 32.137 10.169 -1.154  2.948  -0.069 HAE  HCW 36 
HCW HBB  HBB  H 0 1 N N N -37.352 33.311 5.671  3.565   2.779  -0.584 HBB  HCW 37 
HCW HAX  HAX  H 0 1 N N N -39.711 30.284 7.574  1.395   -0.476 1.148  HAX  HCW 38 
HCW HBA  HBA  H 0 1 N N N -38.340 32.691 3.501  5.661   1.517  -0.347 HBA  HCW 39 
HCW HAY  HAY  H 0 1 N N N -40.691 29.664 5.401  3.485   -1.747 1.391  HAY  HCW 40 
HCW HBD1 HBD1 H 0 0 N N N -40.360 31.027 0.877  5.802   -3.080 0.484  HBD1 HCW 41 
HCW HBD2 HBD2 H 0 0 N N N -40.029 32.532 1.800  6.890   -2.534 1.783  HBD2 HCW 42 
HCW HBD3 HBD3 H 0 0 N N N -38.720 31.329 1.544  5.127   -2.417 1.992  HBD3 HCW 43 
HCW HAH  HAH  H 0 1 N N N -41.421 29.598 0.971  8.267   -2.052 0.808  HAH  HCW 44 
HCW HAI  HAI  H 0 1 N N N -43.024 28.484 4.262  10.802  -2.151 0.479  HAI  HCW 45 
HCW HAR  HAR  H 0 1 N N N -35.175 34.941 9.317  -3.466  2.605  0.949  HAR  HCW 46 
HCW HAT  HAT  H 0 1 N N N -36.982 32.325 12.178 -1.520  -0.149 -1.684 HAT  HCW 47 
HCW HAQ  HAQ  H 0 1 N N N -33.906 36.012 11.135 -5.590  1.408  0.642  HAQ  HCW 48 
HCW HAU  HAU  H 0 1 N N N -35.671 33.357 13.976 -3.636  -1.360 -1.992 HAU  HCW 49 
HCW HAO1 HAO1 H 0 0 N N N -32.557 36.700 14.757 -5.871  -2.882 -1.194 HAO1 HCW 50 
HCW HAO2 HAO2 H 0 0 N N N -32.123 36.169 13.096 -7.076  -2.067 -2.219 HAO2 HCW 51 
HCW HAO3 HAO3 H 0 0 N N N -33.445 37.360 13.342 -5.340  -1.887 -2.571 HAO3 HCW 52 
HCW HAC  HAC  H 0 1 N N N -32.905 35.766 16.165 -8.343  -1.834 -1.028 HAC  HCW 53 
HCW HAL1 HAL1 H 0 0 N N N -33.581 33.192 20.253 -10.809 0.533  2.597  HAL1 HCW 54 
HCW HAL2 HAL2 H 0 0 N N N -34.973 34.251 20.164 -11.200 1.585  1.200  HAL2 HCW 55 
HCW HAK1 HAK1 H 0 0 N N N -34.415 31.778 18.632 -12.046 -1.174 1.659  HAK1 HCW 56 
HCW HAK2 HAK2 H 0 0 N N N -35.971 32.690 18.789 -12.438 -0.122 0.261  HAK2 HCW 57 
HCW HBF1 HBF1 H 0 0 N N N -45.342 28.176 3.854  12.453  -0.143 0.354  HBF1 HCW 58 
HCW HBF2 HBF2 H 0 0 N N N -44.873 29.920 3.948  12.212  -0.847 -1.278 HBF2 HCW 59 
HCW HBG1 HBG1 H 0 0 N N N -46.066 28.490 1.713  11.296  1.748  -0.292 HBG1 HCW 60 
HCW HBG2 HBG2 H 0 0 N N N -45.686 30.201 1.835  11.056  1.044  -1.923 HBG2 HCW 61 
HCW HAA  HAA  H 0 1 N N N -35.069 32.633 16.520 -10.835 -2.026 -0.486 HAA  HCW 62 
# 
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 
HCW OBH CAV  DOUB N N 1  
HCW CAV NAF  SING N N 2  
HCW CAV NAE  SING N N 3  
HCW NAF CAW  SING N N 4  
HCW CAW CBB  SING Y N 5  
HCW CAW CAX  DOUB Y N 6  
HCW CBB CBA  DOUB Y N 7  
HCW CBA CAZ  SING Y N 8  
HCW CAX CAY  SING Y N 9  
HCW CAY CAZ  DOUB Y N 10 
HCW CAZ CBC  SING N N 11 
HCW CBC CBD  SING N N 12 
HCW CBC NAG  DOUB N N 13 
HCW NAG NAH  SING N N 14 
HCW NAH CBE  SING N N 15 
HCW CBE NAI  SING N N 16 
HCW CBE NAJ  DOUB N N 17 
HCW NAI CBF  SING N E 18 
HCW CBF CBG  SING N N 19 
HCW CBG NAJ  SING N N 20 
HCW NAE CAS  SING N N 21 
HCW CAS CAR  SING Y N 22 
HCW CAS CAT  DOUB Y N 23 
HCW CAR CAQ  DOUB Y N 24 
HCW CAQ CAP  SING Y N 25 
HCW CAP CAU  DOUB Y N 26 
HCW CAP CAN  SING N N 27 
HCW CAU CAT  SING Y N 28 
HCW CAN CAO  SING N N 29 
HCW CAN NAD  DOUB N N 30 
HCW NAD NAC  SING N N 31 
HCW NAC CAM  SING N N 32 
HCW CAM NAB  DOUB N N 33 
HCW CAM NAA  SING N N 34 
HCW NAB CAL  SING N N 35 
HCW CAL CAK  SING N N 36 
HCW CAK NAA  SING N N 37 
HCW NAF HAF  SING N N 38 
HCW NAE HAE  SING N N 39 
HCW CBB HBB  SING N N 40 
HCW CAX HAX  SING N N 41 
HCW CBA HBA  SING N N 42 
HCW CAY HAY  SING N N 43 
HCW CBD HBD1 SING N N 44 
HCW CBD HBD2 SING N N 45 
HCW CBD HBD3 SING N N 46 
HCW NAH HAH  SING N N 47 
HCW NAI HAI  SING N N 48 
HCW CBF HBF1 SING N E 49 
HCW CBF HBF2 SING N N 50 
HCW CBG HBG1 SING N N 51 
HCW CBG HBG2 SING N N 52 
HCW CAR HAR  SING N N 53 
HCW CAT HAT  SING N N 54 
HCW CAQ HAQ  SING N N 55 
HCW CAU HAU  SING N N 56 
HCW CAO HAO1 SING N N 57 
HCW CAO HAO2 SING N N 58 
HCW CAO HAO3 SING N N 59 
HCW NAC HAC  SING N N 60 
HCW CAL HAL1 SING N N 61 
HCW CAL HAL2 SING N N 62 
HCW CAK HAK1 SING N N 63 
HCW CAK HAK2 SING N N 64 
HCW NAA HAA  SING N N 65 
# 
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 
HCW SMILES           ACDLabs              12.01 "O=C(Nc2ccc(\C(=N\NC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4"                                                                                                                                             
HCW SMILES_CANONICAL CACTVS               3.370 "CC(=N\NC1=NCCN1)/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCCN4)cc2"                                                                                                                                             
HCW SMILES           CACTVS               3.370 "CC(=NNC1=NCCN1)c2ccc(NC(=O)Nc3ccc(cc3)C(C)=NNC4=NCCN4)cc2"                                                                                                                                                 
HCW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C(=N\NC1=NCCN1)/c2ccc(cc2)NC(=O)Nc3ccc(cc3)/C(=N/NC4=NCCN4)/C"                                                                                                                                           
HCW SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=NNC1=NCCN1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC4=NCCN4)C"                                                                                                                                                 
HCW InChI            InChI                1.03  "InChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+" 
HCW InChIKey         InChI                1.03  IGZOGYCMSGAQFP-KUGLDEIXSA-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 
HCW "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-bis{4-[(1E)-N-(4,5-dihydro-1H-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea"           
HCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,3-bis[4-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methyl-carbonimidoyl]phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HCW "Create component"     2011-03-16 EBI  
HCW "Modify aromatic_flag" 2011-06-04 RCSB 
HCW "Modify descriptor"    2011-06-04 RCSB 
# 
