data_2CP # _chem_comp.id 2CP _chem_comp.name "2-CARBOXYPROPYL-COENZYME A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAC _chem_comp.formula "C25 H42 N7 O18 P3 S" _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 2011-06-04 _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 853.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CP _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 7REQ _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 2CP C8 C8 C 0 1 Y N N 67.371 48.277 -14.899 -2.582 0.929 -8.187 C8 2CP 1 2CP N9 N9 N 0 1 Y N N 68.062 47.638 -15.874 -2.252 -0.294 -8.688 N9 2CP 2 2CP C4 C4 C 0 1 Y N N 67.101 46.961 -16.613 -3.144 -0.583 -9.690 C4 2CP 3 2CP C5 C5 C 0 1 Y N N 65.902 47.251 -16.005 -4.020 0.513 -9.755 C5 2CP 4 2CP N7 N7 N 0 1 Y N N 66.073 48.063 -14.947 -3.619 1.401 -8.814 N7 2CP 5 2CP N3 N3 N 0 1 Y N N 67.288 46.189 -17.692 -3.329 -1.607 -10.516 N3 2CP 6 2CP C2 C2 C 0 1 Y N N 66.164 45.691 -18.155 -4.311 -1.593 -11.393 C2 2CP 7 2CP N1 N1 N 0 1 Y N N 64.898 45.892 -17.650 -5.155 -0.583 -11.495 N1 2CP 8 2CP C6 C6 C 0 1 Y N N 64.733 46.684 -16.551 -5.053 0.481 -10.707 C6 2CP 9 2CP N6 N6 N 0 1 N N N 63.530 46.877 -16.074 -5.943 1.535 -10.822 N6 2CP 10 2CP "C1'" "C1'" C 0 1 N N R 69.517 47.676 -16.107 -1.143 -1.143 -8.244 "C1'" 2CP 11 2CP "C2'" "C2'" C 0 1 N N R 69.931 49.009 -16.726 0.170 -0.754 -8.968 "C2'" 2CP 12 2CP "O2'" "O2'" O 0 1 N N N 69.774 48.993 -18.151 0.282 -1.432 -10.221 "O2'" 2CP 13 2CP "C3'" "C3'" C 0 1 N N S 71.407 49.088 -16.318 1.250 -1.252 -7.971 "C3'" 2CP 14 2CP "O3'" "O3'" O 0 1 N N N 72.214 48.201 -17.074 1.745 -2.532 -8.370 "O3'" 2CP 15 2CP "C4'" "C4'" C 0 1 N N R 71.346 48.546 -14.898 0.501 -1.351 -6.628 "C4'" 2CP 16 2CP "O4'" "O4'" O 0 1 N N N 70.248 47.600 -14.911 -0.845 -0.903 -6.852 "O4'" 2CP 17 2CP "C5'" "C5'" C 0 1 N N N 71.095 49.566 -13.799 1.180 -0.458 -5.587 "C5'" 2CP 18 2CP "O5'" "O5'" O 0 1 N N N 69.892 50.252 -14.126 0.475 -0.550 -4.348 "O5'" 2CP 19 2CP P1 P1 P 0 1 N N S 69.849 51.838 -14.343 1.240 0.409 -3.305 P1 2CP 20 2CP O11 O11 O 0 1 N N N 68.526 52.307 -14.705 1.229 1.799 -3.814 O11 2CP 21 2CP O12 O12 O 0 1 N N N 70.915 52.249 -15.308 2.762 -0.087 -3.136 O12 2CP 22 2CP O6 O6 O 0 1 N N N 70.240 52.352 -12.867 0.495 0.353 -1.879 O6 2CP 23 2CP P2 P2 P 0 1 N N R 71.432 53.237 -12.277 1.309 1.330 -0.891 P2 2CP 24 2CP O21 O21 O 0 1 N N N 72.716 52.553 -12.531 1.296 2.706 -1.437 O21 2CP 25 2CP O22 O22 O 0 1 N N N 71.215 53.571 -10.877 2.829 0.818 -0.762 O22 2CP 26 2CP O7 O7 O 0 1 N N N 71.586 54.468 -13.104 0.615 1.323 0.561 O7 2CP 27 2CP CPB CPB C 0 1 N N N 70.691 55.500 -12.755 1.378 2.204 1.388 CPB 2CP 28 2CP CPA CPA C 0 1 N N N 70.966 56.645 -13.753 0.768 2.243 2.790 CPA 2CP 29 2CP CP7 CP7 C 0 1 N N R 72.347 57.251 -13.422 1.586 3.186 3.676 CP7 2CP 30 2CP CP9 CP9 C 0 1 N N N 70.001 57.827 -13.624 0.784 0.836 3.393 CP9 2CP 31 2CP CP8 CP8 C 0 1 N N N 70.950 56.313 -15.246 -0.673 2.745 2.706 CP8 2CP 32 2CP OP3 OP3 O 0 1 N N N 72.579 58.464 -14.148 1.668 4.470 3.055 OP3 2CP 33 2CP CP6 CP6 C 0 1 N N N 72.389 57.698 -11.941 0.917 3.320 5.019 CP6 2CP 34 2CP OP2 OP2 O 0 1 N N N 72.583 56.784 -11.132 0.320 4.337 5.301 OP2 2CP 35 2CP NP2 NP2 N 0 1 N N N 72.236 58.983 -11.680 0.981 2.308 5.908 NP2 2CP 36 2CP CP5 CP5 C 0 1 N N N 72.302 59.371 -10.208 0.314 2.430 7.206 CP5 2CP 37 2CP CP4 CP4 C 0 1 N N N 72.716 60.836 -10.092 0.541 1.153 8.018 CP4 2CP 38 2CP CP3 CP3 C 0 1 N N N 72.798 61.313 -8.657 -0.144 1.279 9.354 CP3 2CP 39 2CP OP1 OP1 O 0 1 N N N 72.683 60.511 -7.726 -0.755 2.290 9.630 OP1 2CP 40 2CP NP1 NP1 N 0 1 N N N 72.976 62.617 -8.471 -0.080 0.268 10.243 NP1 2CP 41 2CP CP2 CP2 C 0 1 N N N 73.054 63.041 -7.018 -0.747 0.390 11.541 CP2 2CP 42 2CP CP1 CP1 C 0 1 N N N 72.735 64.551 -7.053 -0.520 -0.886 12.353 CP1 2CP 43 2CP P3 P3 P 0 1 N N N 73.187 48.602 -18.268 3.333 -2.370 -8.582 P3 2CP 44 2CP O31 O31 O 0 1 N N N 72.374 49.130 -19.406 3.959 -1.936 -7.313 O31 2CP 45 2CP O32 O32 O 0 1 N N N 73.881 47.364 -18.630 3.961 -3.782 -9.035 O32 2CP 46 2CP O33 O33 O 0 1 N N N 74.069 49.785 -17.685 3.612 -1.268 -9.723 O33 2CP 47 2CP S S S 0 1 N N N 73.086 65.349 -5.497 -1.346 -0.735 13.961 S 2CP 48 2CP CS1 CS1 C 0 1 N N N 72.065 66.851 -5.572 -0.921 -2.343 14.686 CS1 2CP 49 2CP CS2 CS2 C 0 1 N N R 72.599 67.875 -4.630 -1.528 -2.447 16.086 CS2 2CP 50 2CP CS3 CS3 C 0 1 N N N 71.514 68.726 -4.020 -0.972 -1.327 16.968 CS3 2CP 51 2CP CS4 CS4 C 0 1 N N N 73.586 68.829 -5.287 -1.175 -3.783 16.689 CS4 2CP 52 2CP OS4 OS4 O 0 1 N N N 74.543 69.323 -4.584 -0.507 -4.570 16.062 OS4 2CP 53 2CP OS5 OS5 O 0 1 N N N 73.504 69.170 -6.518 -1.603 -4.098 17.921 OS5 2CP 54 2CP H8 H8 H 0 1 N N N 67.828 48.919 -14.128 -2.059 1.432 -7.387 H8 2CP 55 2CP H2 H2 H 0 1 N N N 66.294 45.049 -19.043 -4.430 -2.440 -12.053 H2 2CP 56 2CP H61 1H6 H 0 1 N N N 62.683 46.466 -16.469 -6.652 1.501 -11.484 H61 2CP 57 2CP H62 2H6 H 0 1 N N N 63.382 47.885 -16.036 -5.858 2.307 -10.242 H62 2CP 58 2CP "H1'" "H1'" H 0 1 N N N 69.731 46.805 -16.770 -1.376 -2.195 -8.411 "H1'" 2CP 59 2CP "H2'" "H2'" H 0 1 N N N 69.322 49.880 -16.388 0.234 0.325 -9.104 "H2'" 2CP 60 2CP "HO'2" "2HO'" H 0 0 N N N 70.031 49.822 -18.536 -0.468 -1.148 -10.760 "HO'2" 2CP 61 2CP "H3'" "H3'" H 0 1 N N N 71.835 50.109 -16.450 2.065 -0.533 -7.901 "H3'" 2CP 62 2CP "H4'" "H4'" H 0 1 N N N 72.346 48.121 -14.649 0.495 -2.384 -6.281 "H4'" 2CP 63 2CP "H5'1" "1H5'" H 0 0 N N N 71.076 49.113 -12.780 1.171 0.575 -5.934 "H5'1" 2CP 64 2CP "H5'2" "2H5'" H 0 0 N N N 71.958 50.252 -13.635 2.210 -0.784 -5.445 "H5'2" 2CP 65 2CP H12 H12 H 0 1 N N N 70.889 53.189 -15.436 2.724 -0.994 -2.803 H12 2CP 66 2CP H22 H22 H 0 1 N N N 71.923 54.097 -10.526 2.793 -0.079 -0.403 H22 2CP 67 2CP HB1 1HB H 0 1 N N N 69.624 55.176 -12.728 1.367 3.206 0.959 HB1 2CP 68 2CP HB2 2HB H 0 1 N N N 70.762 55.811 -11.686 2.406 1.846 1.448 HB2 2CP 69 2CP HP7 HP7 H 0 1 N N N 73.095 56.462 -13.672 2.589 2.781 3.808 HP7 2CP 70 2CP HP91 1HP9 H 0 0 N N N 70.199 58.654 -14.344 1.814 0.531 3.575 HP91 2CP 71 2CP HP92 2HP9 H 0 0 N N N 68.944 57.480 -13.706 0.234 0.838 4.334 HP92 2CP 72 2CP HP93 3HP9 H 0 0 N N N 69.991 58.212 -12.577 0.315 0.139 2.699 HP93 2CP 73 2CP HP81 1HP8 H 0 0 N N N 71.148 57.140 -15.966 -0.685 3.747 2.277 HP81 2CP 74 2CP HP82 2HP8 H 0 0 N N N 71.661 55.477 -15.442 -1.256 2.074 2.075 HP82 2CP 75 2CP HP83 3HP8 H 0 0 N N N 69.978 55.829 -15.502 -1.108 2.773 3.705 HP83 2CP 76 2CP HOP3 3HOP H 0 0 N N N 73.428 58.836 -13.944 0.761 4.792 2.956 HOP3 2CP 77 2CP HN2 HN2 H 0 1 N N N 72.089 59.583 -12.491 1.469 1.499 5.687 HN2 2CP 78 2CP HP51 1HP5 H 0 0 N N N 71.348 59.157 -9.671 -0.754 2.578 7.053 HP51 2CP 79 2CP HP52 2HP5 H 0 0 N N N 72.968 58.695 -9.622 0.725 3.283 7.747 HP52 2CP 80 2CP HP41 1HP4 H 0 0 N N N 73.674 61.023 -10.629 1.610 1.005 8.171 HP41 2CP 81 2CP HP42 2HP4 H 0 0 N N N 72.040 61.489 -10.691 0.130 0.301 7.477 HP42 2CP 82 2CP HN1 HN1 H 0 1 N N N 73.042 63.197 -9.307 0.407 -0.540 10.022 HN1 2CP 83 2CP HP21 1HP2 H 0 0 N N N 72.402 62.450 -6.332 -1.816 0.538 11.388 HP21 2CP 84 2CP HP22 2HP2 H 0 0 N N N 74.017 62.787 -6.517 -0.336 1.242 12.082 HP22 2CP 85 2CP HP11 1HP1 H 0 0 N N N 73.264 65.056 -7.894 0.548 -1.034 12.506 HP11 2CP 86 2CP HP12 2HP1 H 0 0 N N N 71.682 64.733 -7.371 -0.931 -1.739 11.812 HP12 2CP 87 2CP H32 H32 H 0 1 N N N 74.461 47.603 -19.342 4.910 -3.641 -9.151 H32 2CP 88 2CP H33 H33 H 0 1 N N N 74.649 50.024 -18.397 3.189 -1.589 -10.531 H33 2CP 89 2CP HS11 1HS1 H 0 0 N N N 71.975 67.244 -6.611 0.162 -2.436 14.752 HS11 2CP 90 2CP HS12 2HS1 H 0 0 N N N 70.987 66.634 -5.387 -1.317 -3.141 14.058 HS12 2CP 91 2CP HS2 HS2 H 0 1 N N N 73.111 67.273 -3.843 -2.612 -2.353 16.021 HS2 2CP 92 2CP HS31 1HS3 H 0 0 N N N 71.913 69.492 -3.315 0.111 -1.421 17.034 HS31 2CP 93 2CP HS32 2HS3 H 0 0 N N N 70.884 69.198 -4.809 -1.227 -0.361 16.533 HS32 2CP 94 2CP HS33 3HS3 H 0 0 N N N 70.739 68.093 -3.526 -1.404 -1.402 17.966 HS33 2CP 95 2CP HOS5 5HOS H 0 0 N N N 74.120 69.765 -6.928 -1.377 -4.955 18.308 HOS5 2CP 96 # 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 2CP C8 N9 SING Y N 1 2CP C8 N7 DOUB Y N 2 2CP C8 H8 SING N N 3 2CP N9 C4 SING Y N 4 2CP N9 "C1'" SING N N 5 2CP C4 C5 SING Y N 6 2CP C4 N3 DOUB Y N 7 2CP C5 N7 SING Y N 8 2CP C5 C6 DOUB Y N 9 2CP N3 C2 SING Y N 10 2CP C2 N1 DOUB Y N 11 2CP C2 H2 SING N N 12 2CP N1 C6 SING Y N 13 2CP C6 N6 SING N N 14 2CP N6 H61 SING N N 15 2CP N6 H62 SING N N 16 2CP "C1'" "C2'" SING N N 17 2CP "C1'" "O4'" SING N N 18 2CP "C1'" "H1'" SING N N 19 2CP "C2'" "O2'" SING N N 20 2CP "C2'" "C3'" SING N N 21 2CP "C2'" "H2'" SING N N 22 2CP "O2'" "HO'2" SING N N 23 2CP "C3'" "O3'" SING N N 24 2CP "C3'" "C4'" SING N N 25 2CP "C3'" "H3'" SING N N 26 2CP "O3'" P3 SING N N 27 2CP "C4'" "O4'" SING N N 28 2CP "C4'" "C5'" SING N N 29 2CP "C4'" "H4'" SING N N 30 2CP "C5'" "O5'" SING N N 31 2CP "C5'" "H5'1" SING N N 32 2CP "C5'" "H5'2" SING N N 33 2CP "O5'" P1 SING N N 34 2CP P1 O11 DOUB N N 35 2CP P1 O12 SING N N 36 2CP P1 O6 SING N N 37 2CP O12 H12 SING N N 38 2CP O6 P2 SING N N 39 2CP P2 O21 DOUB N N 40 2CP P2 O22 SING N N 41 2CP P2 O7 SING N N 42 2CP O22 H22 SING N N 43 2CP O7 CPB SING N N 44 2CP CPB CPA SING N N 45 2CP CPB HB1 SING N N 46 2CP CPB HB2 SING N N 47 2CP CPA CP7 SING N N 48 2CP CPA CP9 SING N N 49 2CP CPA CP8 SING N N 50 2CP CP7 OP3 SING N N 51 2CP CP7 CP6 SING N N 52 2CP CP7 HP7 SING N N 53 2CP CP9 HP91 SING N N 54 2CP CP9 HP92 SING N N 55 2CP CP9 HP93 SING N N 56 2CP CP8 HP81 SING N N 57 2CP CP8 HP82 SING N N 58 2CP CP8 HP83 SING N N 59 2CP OP3 HOP3 SING N N 60 2CP CP6 OP2 DOUB N N 61 2CP CP6 NP2 SING N N 62 2CP NP2 CP5 SING N N 63 2CP NP2 HN2 SING N N 64 2CP CP5 CP4 SING N N 65 2CP CP5 HP51 SING N N 66 2CP CP5 HP52 SING N N 67 2CP CP4 CP3 SING N N 68 2CP CP4 HP41 SING N N 69 2CP CP4 HP42 SING N N 70 2CP CP3 OP1 DOUB N N 71 2CP CP3 NP1 SING N N 72 2CP NP1 CP2 SING N N 73 2CP NP1 HN1 SING N N 74 2CP CP2 CP1 SING N N 75 2CP CP2 HP21 SING N N 76 2CP CP2 HP22 SING N N 77 2CP CP1 S SING N N 78 2CP CP1 HP11 SING N N 79 2CP CP1 HP12 SING N N 80 2CP P3 O31 DOUB N N 81 2CP P3 O32 SING N N 82 2CP P3 O33 SING N N 83 2CP O32 H32 SING N N 84 2CP O33 H33 SING N N 85 2CP S CS1 SING N N 86 2CP CS1 CS2 SING N N 87 2CP CS1 HS11 SING N N 88 2CP CS1 HS12 SING N N 89 2CP CS2 CS3 SING N N 90 2CP CS2 CS4 SING N N 91 2CP CS2 HS2 SING N N 92 2CP CS3 HS31 SING N N 93 2CP CS3 HS32 SING N N 94 2CP CS3 HS33 SING N N 95 2CP CS4 OS4 DOUB N N 96 2CP CS4 OS5 SING N N 97 2CP OS5 HOS5 SING N N 98 # 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 2CP SMILES ACDLabs 10.04 "O=C(O)C(C)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" 2CP SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O" 2CP SMILES CACTVS 3.341 "C[CH](CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O" 2CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O" 2CP SMILES "OpenEye OEToolkits" 1.5.0 "CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O" 2CP InChI InChI 1.03 ;InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1 ; 2CP InChIKey InChI 1.03 YLEVKEKTOJAHCY-UQCJFRAESA-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 2CP "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)" 2CP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CP "Create component" 1999-07-08 RCSB 2CP "Modify descriptor" 2011-06-04 RCSB #