data_RGS
# 
_chem_comp.id                                    RGS 
_chem_comp.name                                  "4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32 N6 O12 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        612.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RGS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4GR1 
_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 
RGS C1     C1   C 0 1 N N N 64.731 37.300 24.698 -0.691 1.236  -1.056 C1     RGS 1  
RGS O1A    O1A  O 0 1 N N N 64.188 36.330 25.336 -1.313 2.071  -0.411 O1A    RGS 2  
RGS O1B    O1B  O 0 1 N N N 64.840 38.530 25.320 0.666  1.204  -1.098 O1B    RGS 3  
RGS C2     C2   C 0 1 N N R 65.483 37.130 23.199 -1.319 0.151  -1.913 C2     RGS 4  
RGS N2     N2   N 0 1 N N N 66.101 35.728 22.725 -2.570 -0.232 -1.254 N2     RGS 5  
RGS C3     C3   C 0 1 N N N 64.746 37.766 21.914 -1.619 0.663  -3.325 C3     RGS 6  
RGS C4     C4   C 0 1 N N N 65.522 37.343 20.666 -0.372 1.160  -4.053 C4     RGS 7  
RGS N4     N4   N 0 1 N N N 64.918 37.411 19.635 0.601  0.112  -4.206 N4     RGS 8  
RGS C      C    C 0 1 N N N 64.072 36.402 19.110 0.633  -0.733 -5.310 C      RGS 9  
RGS O      O    O 0 1 N N N 63.642 35.390 19.742 -0.153 -0.675 -6.255 O      RGS 10 
RGS CA     CA   C 0 1 N N R 63.449 36.385 17.600 1.779  -1.739 -5.242 CA     RGS 11 
RGS N      N    N 0 1 N N N 63.550 37.660 17.243 1.844  -2.460 -6.488 N      RGS 12 
RGS C5     C5   C 0 1 N N N 63.360 38.614 16.618 3.046  -2.878 -7.040 C5     RGS 13 
RGS O5     O5   O 0 1 N N N 63.283 38.889 15.622 4.155  -2.686 -6.546 O5     RGS 14 
RGS C6     C6   C 0 1 N N N 63.163 39.484 17.758 2.850  -3.594 -8.358 C6     RGS 15 
RGS C7     C7   C 0 1 N N N 63.553 40.898 18.032 3.404  -4.991 -8.406 C7     RGS 16 
RGS O7A    O7A  O 0 1 N N N 63.826 41.099 19.322 3.914  -5.560 -7.449 O7A    RGS 17 
RGS O7B    O7B  O 0 1 N N N 63.423 41.795 17.029 3.291  -5.553 -9.636 O7B    RGS 18 
RGS CB     CB   C 0 1 N N N 61.903 36.465 17.883 1.694  -2.679 -4.037 CB     RGS 19 
RGS SG     SG   S 0 1 N N N 61.224 34.806 17.708 0.164  -3.668 -3.984 SG     RGS 20 
RGS "SG'"  SG*  S 0 1 N N N 61.329 34.704 15.831 0.445  -4.757 -2.265 "SG'"  RGS 21 
RGS "CB'"  CB*  C 0 1 N N N 62.323 33.299 15.405 -0.296 -3.677 -1.018 "CB'"  RGS 22 
RGS "CA'"  CA*  C 0 1 N N R 63.086 32.949 16.737 -0.233 -4.242 0.403  "CA'"  RGS 23 
RGS "N'"   N*   N 0 1 N N N 62.905 31.500 17.042 -1.015 -5.445 0.544  "N'"   RGS 24 
RGS "C5'"  C5*  C 0 1 N N N 63.510 31.015 18.255 -2.361 -5.419 0.879  "C5'"  RGS 25 
RGS "O5'"  O5*  O 0 1 N N N 64.162 31.712 19.220 -3.016 -4.401 1.087  "O5'"  RGS 26 
RGS "C6'"  C6*  C 0 1 N N N 63.240 29.461 18.434 -2.949 -6.808 0.985  "C6'"  RGS 27 
RGS "C7'"  C7*  C 0 1 N N N 61.871 29.433 19.361 -4.424 -6.893 0.702  "C7'"  RGS 28 
RGS O11    *O7A O 0 1 N N N 60.682 29.179 18.708 -5.108 -5.944 0.340  O11    RGS 29 
RGS O12    *O7B O 0 1 N N N 61.993 29.757 20.814 -4.921 -8.138 0.905  O12    RGS 30 
RGS "C'"   C*   C 0 1 N N N 64.692 33.213 16.627 1.190  -4.516 0.886  "C'"   RGS 31 
RGS "O'"   O*   O 0 1 N N N 65.391 32.653 15.646 1.582  -5.634 1.215  "O'"   RGS 32 
RGS "N4'"  N4*  N 0 1 N N N 65.140 34.125 17.603 1.961  -3.363 0.928  "N4'"  RGS 33 
RGS "C4'"  C4*  C 0 1 N N N 66.272 34.575 17.837 3.334  -3.360 1.374  "C4'"  RGS 34 
RGS "C3'"  C3*  C 0 1 N N N 67.341 34.702 16.736 4.300  -3.600 0.216  "C3'"  RGS 35 
RGS "C2'"  C2*  C 0 1 N N R 68.701 35.388 17.272 5.766  -3.620 0.660  "C2'"  RGS 36 
RGS "N2'"  N2*  N 0 1 N N N 68.627 36.241 18.531 6.133  -2.307 1.198  "N2'"  RGS 37 
RGS "C1'"  C1*  C 0 1 N N N 69.329 36.131 16.091 6.693  -3.883 -0.513 "C1'"  RGS 38 
RGS O13    *O1A O 0 1 N N N 69.639 35.281 15.093 7.531  -3.097 -0.938 O13    RGS 39 
RGS O14    *O1B O 0 1 N N N 69.442 37.425 16.111 6.478  -5.101 -1.076 O14    RGS 40 
RGS HOB1   1HOB H 0 0 N N N 64.471 38.477 26.194 1.121  1.898  -0.575 HOB1   RGS 41 
RGS H2     H2   H 0 1 N N N 66.329 37.749 23.531 -0.671 -0.731 -1.942 H2     RGS 42 
RGS HN21   1HN2 H 0 0 N N N 66.230 35.738 21.733 -2.531 -0.483 -0.292 HN21   RGS 43 
RGS HN22   2HN2 H 0 0 N N N 66.983 35.584 23.174 -3.359 -0.422 -1.830 HN22   RGS 44 
RGS H31    1H3  H 0 1 N N N 63.711 37.399 21.855 -2.072 -0.143 -3.919 H31    RGS 45 
RGS H32    2H3  H 0 1 N N N 64.720 38.863 21.993 -2.361 1.474  -3.290 H32    RGS 46 
RGS H41    1H4  H 0 1 N N N 66.397 38.004 20.581 -0.614 1.519  -5.057 H41    RGS 47 
RGS H42    2H4  H 0 1 N N N 65.768 36.280 20.806 0.109  1.972  -3.498 H42    RGS 48 
RGS HN4    HN4  H 0 1 N N N 65.019 38.249 19.099 1.268  -0.038 -3.450 HN4    RGS 49 
RGS HA     HA   H 0 1 N N N 63.856 35.594 16.953 2.716  -1.171 -5.180 HA     RGS 50 
RGS HN     HN   H 0 1 N N N 64.171 38.009 17.945 0.979  -2.671 -6.979 HN     RGS 51 
RGS H61    1H6  H 0 1 N N N 62.067 39.523 17.837 1.786  -3.640 -8.615 H61    RGS 52 
RGS H62    2H6  H 0 1 N N N 63.906 39.011 18.417 3.346  -3.002 -9.136 H62    RGS 53 
RGS HOB7   7HOB H 0 0 N N N 63.559 42.672 17.368 3.651  -6.463 -9.710 HOB7   RGS 54 
RGS HB1    1HB  H 0 1 N N N 61.725 36.839 18.902 2.536  -3.378 -4.034 HB1    RGS 55 
RGS HB2    2HB  H 0 1 N N N 61.419 37.154 17.175 1.742  -2.100 -3.108 HB2    RGS 56 
RGS "HB'1" 1HB* H 0 0 N N N 61.701 32.457 15.068 -1.335 -3.499 -1.315 "HB'1" RGS 57 
RGS "HB'2" 2HB* H 0 0 N N N 63.009 33.508 14.571 0.229  -2.717 -1.061 "HB'2" RGS 58 
RGS "HA'"  HA*  H 0 1 N N N 62.668 33.598 17.521 -0.682 -3.516 1.092  "HA'"  RGS 59 
RGS "HN'"  HN*  H 0 1 N N N 62.389 30.896 16.434 -0.564 -6.344 0.392  "HN'"  RGS 60 
RGS "H6'1" 1H6* H 0 0 N N N 63.088 28.959 17.467 -2.431 -7.497 0.307  "H6'1" RGS 61 
RGS "H6'2" 2H6* H 0 0 N N N 64.084 28.924 18.892 -2.775 -7.167 2.006  "H6'2" RGS 62 
RGS "HO7'" *HO7 H 0 0 N N N 61.130 29.760 21.212 -5.884 -8.232 0.740  "HO7'" RGS 63 
RGS "HN4'" *HN4 H 0 0 N N N 64.423 34.468 18.210 1.568  -2.487 0.596  "HN4'" RGS 64 
RGS "H4'1" 1H4* H 0 0 N N N 66.111 35.597 18.210 3.424  -4.142 2.134  "H4'1" RGS 65 
RGS "H4'2" 2H4* H 0 0 N N N 66.701 33.811 18.502 3.520  -2.391 1.847  "H4'2" RGS 66 
RGS "H3'1" 1H3* H 0 0 N N N 67.581 33.695 16.365 4.153  -2.807 -0.530 "H3'1" RGS 67 
RGS "H3'2" 2H3* H 0 0 N N N 66.931 35.343 15.942 4.037  -4.544 -0.281 "H3'2" RGS 68 
RGS "H2'"  H2*  H 0 1 N N N 69.336 34.567 17.638 5.930  -4.363 1.448  "H2'"  RGS 69 
RGS "H2'1" 1H2* H 0 0 N N N 68.611 35.648 19.336 5.610  -1.518 0.893  "H2'1" RGS 70 
RGS "H2'2" 2H2* H 0 0 N N N 69.426 36.840 18.575 7.002  -2.228 1.676  "H2'2" RGS 71 
RGS "HO1'" *HO1 H 0 0 N N N 69.794 37.725 15.281 7.040  -5.312 -1.851 "HO1'" RGS 72 
# 
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 
RGS C1    O1A    DOUB N N 1  
RGS C1    O1B    SING N N 2  
RGS C1    C2     SING N N 3  
RGS O1B   HOB1   SING N N 4  
RGS C2    N2     SING N N 5  
RGS C2    C3     SING N N 6  
RGS C2    H2     SING N N 7  
RGS N2    HN21   SING N N 8  
RGS N2    HN22   SING N N 9  
RGS C3    C4     SING N N 10 
RGS C3    H31    SING N N 11 
RGS C3    H32    SING N N 12 
RGS C4    N4     SING N N 13 
RGS C4    H41    SING N N 14 
RGS C4    H42    SING N N 15 
RGS N4    C      SING N N 16 
RGS N4    HN4    SING N N 17 
RGS C     O      DOUB N N 18 
RGS C     CA     SING N N 19 
RGS CA    N      SING N N 20 
RGS CA    CB     SING N N 21 
RGS CA    HA     SING N N 22 
RGS N     C5     SING N N 23 
RGS N     HN     SING N N 24 
RGS C5    O5     DOUB N N 25 
RGS C5    C6     SING N N 26 
RGS C6    C7     SING N N 27 
RGS C6    H61    SING N N 28 
RGS C6    H62    SING N N 29 
RGS C7    O7A    DOUB N N 30 
RGS C7    O7B    SING N N 31 
RGS O7B   HOB7   SING N N 32 
RGS CB    SG     SING N N 33 
RGS CB    HB1    SING N N 34 
RGS CB    HB2    SING N N 35 
RGS SG    "SG'"  SING N N 36 
RGS "SG'" "CB'"  SING N N 37 
RGS "CB'" "CA'"  SING N N 38 
RGS "CB'" "HB'1" SING N N 39 
RGS "CB'" "HB'2" SING N N 40 
RGS "CA'" "N'"   SING N N 41 
RGS "CA'" "C'"   SING N N 42 
RGS "CA'" "HA'"  SING N N 43 
RGS "N'"  "C5'"  SING N N 44 
RGS "N'"  "HN'"  SING N N 45 
RGS "C5'" "O5'"  DOUB N N 46 
RGS "C5'" "C6'"  SING N N 47 
RGS "C6'" "C7'"  SING N N 48 
RGS "C6'" "H6'1" SING N N 49 
RGS "C6'" "H6'2" SING N N 50 
RGS "C7'" O11    DOUB N N 51 
RGS "C7'" O12    SING N N 52 
RGS O12   "HO7'" SING N N 53 
RGS "C'"  "O'"   DOUB N N 54 
RGS "C'"  "N4'"  SING N N 55 
RGS "N4'" "C4'"  SING N N 56 
RGS "N4'" "HN4'" SING N N 57 
RGS "C4'" "C3'"  SING N N 58 
RGS "C4'" "H4'1" SING N N 59 
RGS "C4'" "H4'2" SING N N 60 
RGS "C3'" "C2'"  SING N N 61 
RGS "C3'" "H3'1" SING N N 62 
RGS "C3'" "H3'2" SING N N 63 
RGS "C2'" "N2'"  SING N N 64 
RGS "C2'" "C1'"  SING N N 65 
RGS "C2'" "H2'"  SING N N 66 
RGS "N2'" "H2'1" SING N N 67 
RGS "N2'" "H2'2" SING N N 68 
RGS "C1'" O13    DOUB N N 69 
RGS "C1'" O14    SING N N 70 
RGS O14   "HO1'" SING N N 71 
# 
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 
RGS SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCCC(C(=O)O)N)CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)CC(=O)O 
RGS InChI            InChI                1.02b 
;InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-23-17(33)11(25-13(27)5-15(29)30)7-39-40-8-12(26-14(28)6-16(31)32)18(34)24-4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11+,12+/m0/s1/f/h23-26,29,31,35,37H
;
RGS InChIKey         InChI                1.02b MRZMTLNHPCSZCE-FYQJJLCJDX 
RGS SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O 
RGS SMILES           CACTVS               3.341 N[CH](CCNC(=O)[CH](CSSC[CH](NC(=O)CC(O)=O)C(=O)NCC[CH](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O 
RGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CNC(=O)[C@@H](CSSC[C@H](C(=O)NCC[C@@H](C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)[C@@H](C(=O)O)N 
RGS SMILES           "OpenEye OEToolkits" 1.5.0 C(CNC(=O)C(CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)C(C(=O)O)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 
RGS "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,2'S)-4,4'-[disulfanediylbis({(2S)-2-[(carboxyacetyl)amino]-1-oxopropane-3,1-diyl}imino)]bis(2-aminobutanoic acid) (non-preferred name)
;
RGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[[(2S)-3-[(2S)-3-[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]amino]-2-[(3-hydroxy-3-oxo-propanoyl)amino]-3-oxo-propyl]disulfanyl-2-[(3-hydroxy-3-oxo-propanoyl)amino]propanoyl]amino]butanoic acid" 
# 
