data_995
# 
_chem_comp.id                                    995 
_chem_comp.name                                  "4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H36 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-18 
_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                        440.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     995 
_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        1ZPB 
_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 
995 CX   CX   C 0 1 N N N 11.302 51.077 25.353 2.347  1.820  -0.433 CX   995 1  
995 CY   CY   C 0 1 N N S 11.640 51.145 23.849 1.898  0.460  0.038  CY   995 2  
995 CZ   CZ   C 0 1 Y N N 11.644 52.367 26.120 3.401  2.534  0.289  CZ   995 3  
995 OX   OX   O 0 1 N N N 9.906  50.866 25.472 1.835  2.322  -1.412 OX   995 4  
995 S1   S1   S 0 1 Y N N 10.488 53.604 26.447 4.117  4.136  -0.045 S1   995 5  
995 C2   C2   C 0 1 Y N N 11.744 54.451 27.237 5.244  4.158  1.277  C2   995 6  
995 C3   C3   C 0 1 Y N N 12.947 53.760 27.205 4.992  2.952  1.869  C3   995 7  
995 N1   N1   N 0 1 Y N N 12.848 52.545 26.542 4.077  2.166  1.374  N1   995 8  
995 C6   C6   C 0 1 N N N 11.284 49.831 23.124 2.955  -0.583 -0.332 C6   995 9  
995 C7   C7   C 0 1 N N N 11.195 50.054 21.605 2.560  -1.939 0.254  C7   995 10 
995 N2   N2   N 0 1 N N N 13.057 51.343 23.673 0.626  0.117  -0.602 N2   995 11 
995 C8   C8   C 0 1 N N N 13.623 52.429 23.164 -0.535 0.543  -0.067 C8   995 12 
995 C9   C9   C 0 1 N N S 15.148 52.387 23.088 -1.834 0.287  -0.786 C9   995 13 
995 C10  C10  C 0 1 N N N 15.806 52.970 24.363 -2.001 1.305  -1.916 C10  995 14 
995 C11  C11  C 0 1 N N N 15.624 54.493 24.537 -3.265 0.979  -2.714 C11  995 15 
995 C12  C12  C 0 1 N N N 17.301 52.632 24.370 -2.119 2.711  -1.324 C12  995 16 
995 N3   N3   N 0 1 N N N 15.619 53.087 21.879 -2.948 0.419  0.157  N3   995 17 
995 C13  C13  C 0 1 N N N 15.309 52.706 20.621 -4.109 -0.225 -0.077 C13  995 18 
995 C14  C14  C 0 1 N N N 15.904 53.539 19.479 -5.254 -0.090 0.893  C14  995 19 
995 C15  C15  C 0 1 N N N 16.867 52.672 18.637 -6.443 -0.914 0.396  C15  995 20 
995 C16  C16  C 0 1 N N N 17.341 53.320 17.311 -7.606 -0.777 1.380  C16  995 21 
995 C17  C17  C 0 1 N N N 18.267 52.330 16.600 -8.095 0.673  1.393  C17  995 22 
995 C18  C18  C 0 1 N N N 18.127 54.624 17.538 -8.750 -1.697 0.950  C18  995 23 
995 O2   O2   O 0 1 N N N 14.586 51.726 20.369 -4.231 -0.913 -1.069 O2   995 24 
995 O3   O3   O 0 1 N N N 12.978 53.409 22.777 -0.534 1.132  0.993  O3   995 25 
995 C19  C19  C 0 1 N N N 11.419 48.753 20.838 3.616  -2.982 -0.117 C19  995 26 
995 N4   N4   N 0 1 N N N 11.311 49.040 19.404 3.237  -4.285 0.447  N4   995 27 
995 C20  C20  C 0 1 N N N 11.038 48.154 18.429 4.286  -5.235 0.056  C20  995 28 
995 N5   N5   N 0 1 N N N 10.833 46.860 18.720 4.170  -6.454 0.868  N5   995 29 
995 N6   N6   N 0 1 N N N 10.971 48.579 17.161 4.134  -5.577 -1.365 N6   995 30 
995 HY   HY   H 0 1 N N N 11.055 51.977 23.429 1.767  0.476  1.120  HY   995 31 
995 H2   H2   H 0 1 N N N 11.616 55.415 27.708 5.955  4.921  1.556  H2   995 32 
995 H3   H3   H 0 1 N N N 13.861 54.128 27.648 5.546  2.654  2.746  H3   995 33 
995 H61  1H6  H 0 1 N N N 10.307 49.479 23.488 3.022  -0.661 -1.417 H61  995 34 
995 H62  2H6  H 0 1 N N N 12.064 49.083 23.332 3.921  -0.280 0.071  H62  995 35 
995 H71  1H7  H 0 1 N N N 11.978 50.769 21.312 2.492  -1.860 1.339  H71  995 36 
995 H72  2H7  H 0 1 N N N 10.195 50.443 21.361 1.593  -2.242 -0.149 H72  995 37 
995 HN2  HN2  H 0 1 N N N 13.663 50.600 23.958 0.620  -0.418 -1.412 HN2  995 38 
995 H9   H9   H 0 1 N N N 15.453 51.332 23.024 -1.827 -0.720 -1.202 H9   995 39 
995 H10  H10  H 0 1 N N N 15.286 52.502 25.212 -1.134 1.260  -2.576 H10  995 40 
995 H111 1H11 H 0 0 N N N 14.689 54.808 24.051 -4.141 1.133  -2.084 H111 995 41 
995 H112 2H11 H 0 0 N N N 16.473 55.019 24.075 -3.325 1.633  -3.584 H112 995 42 
995 H113 3H11 H 0 0 N N N 15.581 54.738 25.609 -3.231 -0.060 -3.041 H113 995 43 
995 H121 1H12 H 0 0 N N N 17.458 51.675 24.889 -1.218 2.943  -0.756 H121 995 44 
995 H122 2H12 H 0 0 N N N 17.854 53.427 24.891 -2.237 3.435  -2.129 H122 995 45 
995 H123 3H12 H 0 0 N N N 17.664 52.551 23.335 -2.986 2.755  -0.664 H123 995 46 
995 HN3  HN3  H 0 1 N N N 16.202 53.891 21.997 -2.850 0.969  0.950  HN3  995 47 
995 H141 1H14 H 0 0 N N N 16.460 54.388 19.903 -5.544 0.958  0.968  H141 995 48 
995 H142 2H14 H 0 0 N N N 15.091 53.907 18.836 -4.945 -0.453 1.873  H142 995 49 
995 H151 1H15 H 0 0 N N N 16.307 51.767 18.358 -6.153 -1.962 0.320  H151 995 50 
995 H152 2H15 H 0 0 N N N 17.759 52.473 19.249 -6.753 -0.551 -0.585 H152 995 51 
995 H16  H16  H 0 1 N N N 16.447 53.560 16.717 -7.271 -1.056 2.379  H16  995 52 
995 H171 1H17 H 0 0 N N N 17.773 51.349 16.534 -8.430 0.952  0.394  H171 995 53 
995 H172 2H17 H 0 0 N N N 19.204 52.232 17.168 -8.924 0.771  2.095  H172 995 54 
995 H173 3H17 H 0 0 N N N 18.489 52.697 15.587 -7.281 1.329  1.700  H173 995 55 
995 H181 1H18 H 0 0 N N N 17.542 55.475 17.160 -9.085 -1.418 -0.049 H181 995 56 
995 H182 2H18 H 0 0 N N N 19.086 54.572 17.002 -8.402 -2.730 0.941  H182 995 57 
995 H183 3H18 H 0 0 N N N 18.314 54.757 18.614 -9.579 -1.600 1.652  H183 995 58 
995 H191 1H19 H 0 0 N N N 10.667 48.006 21.132 3.683  -3.061 -1.202 H191 995 59 
995 H192 2H19 H 0 0 N N N 12.418 48.352 21.065 4.582  -2.680 0.286  H192 995 60 
995 HN4  HN4  H 0 1 N N N 10.568 49.707 19.343 3.288  -4.193 1.450  HN4  995 61 
995 H20  H20  H 0 1 N N N 11.027 47.157 18.893 5.265  -4.783 0.218  H20  995 62 
995 HN51 1HN5 H 0 0 N N N 11.589 46.521 19.280 4.907  -7.075 0.566  HN51 995 63 
995 HN52 2HN5 H 0 0 N N N 10.782 46.331 17.873 4.383  -6.191 1.818  HN52 995 64 
995 HN61 1HN6 H 0 0 N N N 11.770 48.251 16.657 4.805  -6.304 -1.562 HN61 995 65 
995 HN62 2HN6 H 0 0 N N N 10.954 49.579 17.144 3.219  -5.990 -1.467 HN62 995 66 
# 
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 
995 CX  CY   SING N N 1  
995 CX  CZ   SING N N 2  
995 CX  OX   DOUB N N 3  
995 CY  C6   SING N N 4  
995 CY  N2   SING N N 5  
995 CY  HY   SING N N 6  
995 CZ  S1   SING Y N 7  
995 CZ  N1   DOUB Y N 8  
995 S1  C2   SING Y N 9  
995 C2  C3   DOUB Y N 10 
995 C2  H2   SING N N 11 
995 C3  N1   SING Y N 12 
995 C3  H3   SING N N 13 
995 C6  C7   SING N N 14 
995 C6  H61  SING N N 15 
995 C6  H62  SING N N 16 
995 C7  C19  SING N N 17 
995 C7  H71  SING N N 18 
995 C7  H72  SING N N 19 
995 N2  C8   SING N N 20 
995 N2  HN2  SING N N 21 
995 C8  C9   SING N N 22 
995 C8  O3   DOUB N N 23 
995 C9  C10  SING N N 24 
995 C9  N3   SING N N 25 
995 C9  H9   SING N N 26 
995 C10 C11  SING N N 27 
995 C10 C12  SING N N 28 
995 C10 H10  SING N N 29 
995 C11 H111 SING N N 30 
995 C11 H112 SING N N 31 
995 C11 H113 SING N N 32 
995 C12 H121 SING N N 33 
995 C12 H122 SING N N 34 
995 C12 H123 SING N N 35 
995 N3  C13  SING N N 36 
995 N3  HN3  SING N N 37 
995 C13 C14  SING N N 38 
995 C13 O2   DOUB N N 39 
995 C14 C15  SING N N 40 
995 C14 H141 SING N N 41 
995 C14 H142 SING N N 42 
995 C15 C16  SING N N 43 
995 C15 H151 SING N N 44 
995 C15 H152 SING N N 45 
995 C16 C17  SING N N 46 
995 C16 C18  SING N N 47 
995 C16 H16  SING N N 48 
995 C17 H171 SING N N 49 
995 C17 H172 SING N N 50 
995 C17 H173 SING N N 51 
995 C18 H181 SING N N 52 
995 C18 H182 SING N N 53 
995 C18 H183 SING N N 54 
995 C19 N4   SING N N 55 
995 C19 H191 SING N N 56 
995 C19 H192 SING N N 57 
995 N4  C20  SING N N 58 
995 N4  HN4  SING N N 59 
995 C20 N5   SING N N 60 
995 C20 N6   SING N N 61 
995 C20 H20  SING N N 62 
995 N5  HN51 SING N N 63 
995 N5  HN52 SING N N 64 
995 N6  HN61 SING N N 65 
995 N6  HN62 SING N N 66 
# 
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 
995 SMILES           ACDLabs              10.04 O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N                                                                                                                                     
995 InChI            InChI                1.02b InChI=1/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1/f/h25-26H 
995 InChIKey         InChI                1.02b ZXELQWLUDMEUHS-SRABWIKADM                                                                                                                                                               
995 SMILES_CANONICAL CACTVS               3.341 CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1                                                                                                                           
995 SMILES           CACTVS               3.341 CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)N)C(=O)c1sccn1                                                                                                                               
995 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1                                                                                                                           
995 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=O)c1nccs1                                                                                                                                     
# 
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 
995 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide           
995 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-pentanamide 
# 
