data_CCR
# 
_chem_comp.id                                    CCR 
_chem_comp.name                                  [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H39 N5 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CRC200 (CHIRON-BEHRING)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-23 
_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                        601.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CCR 
_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        1K1N 
_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 
CCR C51  C51  C 0 1 Y N N -1.161 15.921 18.794 1.713  -0.669 -3.251 C51  CCR 1  
CCR C52  C52  C 0 1 Y N N -2.251 16.239 17.957 2.184  0.334  -4.078 C52  CCR 2  
CCR C53  C53  C 0 1 Y N N -2.496 15.486 16.813 1.559  0.592  -5.280 C53  CCR 3  
CCR C55  C55  C 0 1 Y N N -0.629 14.062 17.335 -0.021 -1.171 -4.823 C55  CCR 4  
CCR C56  C56  C 0 1 Y N N -0.360 14.822 18.481 0.615  -1.423 -3.626 C56  CCR 5  
CCR C54  C54  C 0 1 Y N N -1.702 14.366 16.465 0.449  -0.160 -5.661 C54  CCR 6  
CCR C57  C57  C 0 1 N N N -1.985 13.546 15.229 -0.227 0.111  -6.950 C57  CCR 7  
CCR N58  N58  N 0 1 N N N -2.606 14.061 14.191 -1.323 -0.634 -7.324 N58  CCR 8  
CCR N59  N59  N 0 1 N N N -1.602 12.283 15.133 0.214  1.056  -7.730 N59  CCR 9  
CCR C44  C44  C 0 1 N N N -0.883 16.771 20.021 2.401  -0.946 -1.939 C44  CCR 10 
CCR C41  C41  C 0 1 N N R 0.143  17.870 19.619 1.766  -0.092 -0.840 C41  CCR 11 
CCR N40  N40  N 0 1 N N N -0.509 18.849 18.771 0.343  -0.423 -0.725 N40  CCR 12 
CCR C42  C42  C 0 1 N N N 0.548  18.658 20.848 2.453  -0.369 0.471  C42  CCR 13 
CCR O43  O43  O 0 1 N N N -0.261 18.733 21.761 1.963  -1.148 1.261  O43  CCR 14 
CCR N60  N60  N 0 1 N N N 1.763  19.257 20.906 3.614  0.249  0.768  N60  CCR 15 
CCR C61  C61  C 0 1 N N N 2.102  20.082 22.065 4.312  -0.032 2.029  C61  CCR 16 
CCR C62  C62  C 0 1 N N N 2.160  21.544 21.628 5.757  -0.432 1.715  C62  CCR 17 
CCR C63  C63  C 0 1 N N N 3.163  21.685 20.446 6.411  0.659  0.865  C63  CCR 18 
CCR C64  C64  C 0 1 N N N 2.684  20.801 19.271 5.651  0.804  -0.454 C64  CCR 19 
CCR C65  C65  C 0 1 N N N 2.624  19.328 19.719 4.208  1.214  -0.167 C65  CCR 20 
CCR N23  N23  N 0 1 N N N -0.638 20.409 15.442 -2.707 1.184  0.502  N23  CCR 21 
CCR S20  S20  S 0 1 N N N -0.548 21.971 14.963 -3.267 0.731  1.994  S20  CCR 22 
CCR O21  O21  O 0 1 N N N -1.786 22.548 15.432 -4.012 -0.459 1.782  O21  CCR 23 
CCR O22  O22  O 0 1 N N N -0.433 21.964 13.530 -3.766 1.918  2.595  O22  CCR 24 
CCR C11  C11  C 0 1 Y N N 0.923  22.586 15.652 -1.871 0.257  2.958  C11  CCR 25 
CCR C12  C12  C 0 1 Y N N 0.879  23.680 16.580 -1.608 -1.081 3.180  C12  CCR 26 
CCR C13  C13  C 0 1 Y N N 2.066  24.187 17.171 -0.510 -1.456 3.931  C13  CCR 27 
CCR C14  C14  C 0 1 Y N N 3.311  23.610 16.858 0.321  -0.487 4.472  C14  CCR 28 
CCR C15  C15  C 0 1 Y N N 3.344  22.522 15.959 0.055  0.855  4.249  C15  CCR 29 
CCR C16  C16  C 0 1 Y N N 2.183  22.007 15.351 -1.040 1.224  3.493  C16  CCR 30 
CCR C17  C17  C 0 1 N N N -0.437 24.385 16.988 -2.516 -2.133 2.596  C17  CCR 31 
CCR C18  C18  C 0 1 N N N 2.072  25.371 18.171 -0.224 -2.916 4.172  C18  CCR 32 
CCR C10  C10  C 0 1 N N N 2.500  20.829 14.396 -1.329 2.683  3.250  C10  CCR 33 
CCR O11  O11  O 0 1 N N N 4.494  24.122 17.463 1.398  -0.854 5.216  O11  CCR 34 
CCR C19  C19  C 0 1 N N N 5.775  23.485 17.228 2.049  0.351  5.621  C19  CCR 35 
CCR C30  C30  C 0 1 N N S -1.076 20.072 16.769 -2.017 0.210  -0.346 C30  CCR 36 
CCR C31  C31  C 0 1 N N N -2.513 19.545 16.644 -2.587 0.276  -1.764 C31  CCR 37 
CCR C32  C32  C 0 1 N N N -3.332 19.825 17.875 -3.994 -0.264 -1.766 C32  CCR 38 
CCR O33  O33  O 0 1 N N N -4.513 19.463 17.829 -4.520 -0.582 -0.725 O33  CCR 39 
CCR O34  O34  O 0 1 N N N -2.824 20.428 18.860 -4.662 -0.394 -2.923 O34  CCR 40 
CCR C35  C35  C 0 1 N N N -0.223 19.028 17.452 -0.544 0.530  -0.382 C35  CCR 41 
CCR O36  O36  O 0 1 N N N 0.640  18.431 16.834 -0.159 1.645  -0.102 O36  CCR 42 
CCR H521 1H52 H 0 0 N N N -2.917 17.084 18.199 3.044  0.917  -3.781 H521 CCR 43 
CCR H531 1H53 H 0 0 N N N -3.339 15.784 16.167 1.928  1.376  -5.925 H531 CCR 44 
CCR H551 1H55 H 0 0 N N N 0.022  13.200 17.112 -0.880 -1.758 -5.113 H551 CCR 45 
CCR H561 1H56 H 0 0 N N N 0.484  14.555 19.138 0.252  -2.206 -2.976 H561 CCR 46 
CCR H581 1H58 H 0 0 N N N -2.097 14.897 13.904 -1.766 -0.456 -8.168 H581 CCR 47 
CCR H582 2H58 H 0 0 N N N -2.797 13.507 13.356 -1.652 -1.338 -6.743 H582 CCR 48 
CCR H591 1H59 H 0 0 N N N -2.297 11.541 15.207 -0.228 1.234  -8.575 H591 CCR 49 
CCR H441 1H44 H 0 0 N N N -0.549 16.168 20.898 3.459  -0.699 -2.024 H441 CCR 50 
CCR H442 2H44 H 0 0 N N N -1.811 17.191 20.475 2.293  -2.001 -1.687 H442 CCR 51 
CCR H411 1H41 H 0 0 N N N 1.006  17.369 19.122 1.874  0.962  -1.091 H411 CCR 52 
CCR H401 1H40 H 0 0 N N N -1.234 19.467 19.135 0.041  -1.329 -0.895 H401 CCR 53 
CCR H611 1H61 H 0 0 N N N 3.042  19.749 22.565 4.307  0.858  2.656  H611 CCR 54 
CCR H612 2H61 H 0 0 N N N 1.406  19.921 22.921 3.811  -0.849 2.549  H612 CCR 55 
CCR H621 1H62 H 0 0 N N N 2.403  22.229 22.473 6.312  -0.551 2.645  H621 CCR 56 
CCR H622 2H62 H 0 0 N N N 1.153  21.952 21.379 5.762  -1.373 1.165  H622 CCR 57 
CCR H631 1H63 H 0 0 N N N 4.211  21.457 20.749 6.382  1.605  1.406  H631 CCR 58 
CCR H632 2H63 H 0 0 N N N 3.316  22.747 20.143 7.446  0.389  0.661  H632 CCR 59 
CCR H641 1H64 H 0 0 N N N 3.312  20.937 18.360 6.131  1.566  -1.069 H641 CCR 60 
CCR H642 2H64 H 0 0 N N N 1.713  21.152 18.851 5.658  -0.148 -0.984 H642 CCR 61 
CCR H651 1H65 H 0 0 N N N 2.297  18.640 18.905 3.638  1.222  -1.096 H651 CCR 62 
CCR H652 2H65 H 0 0 N N N 3.633  18.885 19.889 4.192  2.207  0.281  H652 CCR 63 
CCR H231 1H23 H 0 0 N N N 0.272  19.976 15.288 -2.837 2.093  0.191  H231 CCR 64 
CCR H151 1H15 H 0 0 N N N 4.315  22.056 15.722 0.703  1.611  4.666  H151 CCR 65 
CCR H171 1H17 H 0 0 N N N -1.134 23.600 17.364 -2.352 -2.198 1.520  H171 CCR 66 
CCR H172 2H17 H 0 0 N N N -0.471 25.235 17.709 -2.297 -3.097 3.056  H172 CCR 67 
CCR H173 3H17 H 0 0 N N N -0.940 24.721 16.051 -3.554 -1.865 2.790  H173 CCR 68 
CCR H181 1H18 H 0 0 N N N 1.372  25.112 18.999 0.332  -3.321 3.327  H181 CCR 69 
CCR H182 2H18 H 0 0 N N N 3.004  25.769 18.635 0.364  -3.026 5.082  H182 CCR 70 
CCR H183 3H18 H 0 0 N N N 1.553  26.226 17.678 -1.164 -3.457 4.280  H183 CCR 71 
CCR H101 1H10 H 0 0 N N N 2.060  21.115 13.412 -1.105 2.930  2.212  H101 CCR 72 
CCR H102 2H10 H 0 0 N N N 3.490  20.374 14.160 -2.382 2.883  3.452  H102 CCR 73 
CCR H103 3H10 H 0 0 N N N 1.857  19.985 14.739 -0.711 3.291  3.910  H103 CCR 74 
CCR H191 1H19 H 0 0 N N N 5.941  23.430 16.127 2.924  0.107  6.223  H191 CCR 75 
CCR H192 2H19 H 0 0 N N N 6.701  23.886 17.702 2.360  0.910  4.738  H192 CCR 76 
CCR H193 3H19 H 0 0 N N N 5.684  22.407 17.497 1.360  0.957  6.210  H193 CCR 77 
CCR H301 1H30 H 0 0 N N N -1.000 20.987 17.402 -2.162 -0.791 0.057  H301 CCR 78 
CCR H311 1H31 H 0 0 N N N -2.523 18.459 16.392 -2.596 1.311  -2.105 H311 CCR 79 
CCR H312 2H31 H 0 0 N N N -3.010 19.945 15.730 -1.967 -0.320 -2.433 H312 CCR 80 
CCR H341 1H34 H 0 0 N N N -3.341 20.605 19.637 -5.564 -0.741 -2.923 H341 CCR 81 
# 
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 
CCR C51 C52  DOUB Y N 1  
CCR C51 C56  SING Y N 2  
CCR C51 C44  SING N N 3  
CCR C52 C53  SING Y N 4  
CCR C52 H521 SING N N 5  
CCR C53 C54  DOUB Y N 6  
CCR C53 H531 SING N N 7  
CCR C55 C56  DOUB Y N 8  
CCR C55 C54  SING Y N 9  
CCR C55 H551 SING N N 10 
CCR C56 H561 SING N N 11 
CCR C54 C57  SING N N 12 
CCR C57 N58  SING N N 13 
CCR C57 N59  DOUB N N 14 
CCR N58 H581 SING N N 15 
CCR N58 H582 SING N N 16 
CCR N59 H591 SING N N 17 
CCR C44 C41  SING N N 18 
CCR C44 H441 SING N N 19 
CCR C44 H442 SING N N 20 
CCR C41 N40  SING N N 21 
CCR C41 C42  SING N N 22 
CCR C41 H411 SING N N 23 
CCR N40 C35  SING N N 24 
CCR N40 H401 SING N N 25 
CCR C42 O43  DOUB N N 26 
CCR C42 N60  SING N N 27 
CCR N60 C61  SING N N 28 
CCR N60 C65  SING N N 29 
CCR C61 C62  SING N N 30 
CCR C61 H611 SING N N 31 
CCR C61 H612 SING N N 32 
CCR C62 C63  SING N N 33 
CCR C62 H621 SING N N 34 
CCR C62 H622 SING N N 35 
CCR C63 C64  SING N N 36 
CCR C63 H631 SING N N 37 
CCR C63 H632 SING N N 38 
CCR C64 C65  SING N N 39 
CCR C64 H641 SING N N 40 
CCR C64 H642 SING N N 41 
CCR C65 H651 SING N N 42 
CCR C65 H652 SING N N 43 
CCR N23 S20  SING N N 44 
CCR N23 C30  SING N N 45 
CCR N23 H231 SING N N 46 
CCR S20 O21  DOUB N N 47 
CCR S20 O22  DOUB N N 48 
CCR S20 C11  SING N N 49 
CCR C11 C12  DOUB Y N 50 
CCR C11 C16  SING Y N 51 
CCR C12 C13  SING Y N 52 
CCR C12 C17  SING N N 53 
CCR C13 C14  DOUB Y N 54 
CCR C13 C18  SING N N 55 
CCR C14 C15  SING Y N 56 
CCR C14 O11  SING N N 57 
CCR C15 C16  DOUB Y N 58 
CCR C15 H151 SING N N 59 
CCR C16 C10  SING N N 60 
CCR C17 H171 SING N N 61 
CCR C17 H172 SING N N 62 
CCR C17 H173 SING N N 63 
CCR C18 H181 SING N N 64 
CCR C18 H182 SING N N 65 
CCR C18 H183 SING N N 66 
CCR C10 H101 SING N N 67 
CCR C10 H102 SING N N 68 
CCR C10 H103 SING N N 69 
CCR O11 C19  SING N N 70 
CCR C19 H191 SING N N 71 
CCR C19 H192 SING N N 72 
CCR C19 H193 SING N N 73 
CCR C30 C31  SING N N 74 
CCR C30 C35  SING N N 75 
CCR C30 H301 SING N N 76 
CCR C31 C32  SING N N 77 
CCR C31 H311 SING N N 78 
CCR C31 H312 SING N N 79 
CCR C32 O33  DOUB N N 80 
CCR C32 O34  SING N N 81 
CCR O34 H341 SING N N 82 
CCR C35 O36  DOUB N N 83 
# 
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 
CCR SMILES           ACDLabs              10.04 O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(cc(OC)c(c2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3 
CCR InChI            InChI                1.02b 
InChI=1/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1/f/h30,32,35H,31H2 
CCR InChIKey         InChI                1.02b ZOXOKTJHZSUHRJ-PGNLDNMUDY 
CCR SMILES_CANONICAL CACTVS               3.341 COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 
CCR SMILES           CACTVS               3.341 COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 
CCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC 
CCR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC 
# 
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 
CCR "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine                          
CCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid" 
# 
