data_M1V # _chem_comp.id M1V _chem_comp.name "mesobiliverdin IX(alpha)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H38 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-31 _chem_comp.pdbx_modified_date 2014-06-13 _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 586.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1V _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 4LMS _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 M1V OA OA O 0 1 N N N -3.053 -19.724 28.150 -3.657 -0.092 2.481 OA M1V 1 M1V C1A C1A C 0 1 N N N -2.303 -19.432 27.136 -3.473 0.830 1.706 C1A M1V 2 M1V NA NA N 0 1 N N N -2.433 -18.360 26.340 -2.283 1.208 1.204 NA M1V 3 M1V C2A C2A C 0 1 N N N -1.172 -20.260 26.658 -4.476 1.678 1.177 C2A M1V 4 M1V CMA CMA C 0 1 N N N -0.663 -21.545 27.255 -5.951 1.598 1.476 CMA M1V 5 M1V C3A C3A C 0 1 N N N -0.631 -19.552 25.490 -3.877 2.575 0.356 C3A M1V 6 M1V CAA CAA C 0 1 N N N 0.552 -20.020 24.692 -4.563 3.668 -0.422 CAA M1V 7 M1V CBA CBA C 0 1 N N N 1.604 -18.917 24.673 -4.509 4.973 0.376 CBA M1V 8 M1V C4A C4A C 0 1 N N N -1.493 -18.354 25.333 -2.488 2.292 0.360 C4A M1V 9 M1V CHA CHA C 0 1 N N N -1.323 -17.334 24.290 -1.518 2.970 -0.345 CHA M1V 10 M1V C1B C1B C 0 1 Y N N -2.053 -16.087 24.080 -0.192 2.485 -0.366 C1B M1V 11 M1V C2B C2B C 0 1 Y N N -2.721 -15.221 25.065 0.939 3.215 -0.733 C2B M1V 12 M1V CMB CMB C 0 1 N N N -2.808 -15.356 26.558 0.962 4.655 -1.174 CMB M1V 13 M1V C3B C3B C 0 1 Y N N -3.253 -14.113 24.294 2.034 2.380 -0.618 C3B M1V 14 M1V CAB CAB C 0 1 N N N -4.041 -12.922 24.775 3.467 2.746 -0.911 CAB M1V 15 M1V CBB CBB C 0 1 N N N -5.410 -13.401 25.260 4.126 3.286 0.359 CBB M1V 16 M1V CGB CGB C 0 1 N N N -6.231 -13.738 24.052 5.558 3.651 0.065 CGB M1V 17 M1V O2B O2B O 0 1 N N N -6.521 -14.936 23.841 6.337 4.150 1.038 O2B M1V 18 M1V O1B O1B O 0 1 N N N -6.575 -12.799 23.300 6.006 3.495 -1.046 O1B M1V 19 M1V NB NB N 0 1 Y N N -2.154 -15.570 22.832 0.205 1.220 -0.024 NB M1V 20 M1V C4B C4B C 0 1 Y N N -2.855 -14.417 22.910 1.572 1.135 -0.179 C4B M1V 21 M1V CHB CHB C 0 1 N N N -3.222 -13.550 21.814 2.359 0.006 0.067 CHB M1V 22 M1V C1C C1C C 0 1 N N N -2.982 -13.781 20.398 1.758 -1.256 0.185 C1C M1V 23 M1V C2C C2C C 0 1 N N N -3.361 -12.774 19.386 2.411 -2.455 0.571 C2C M1V 24 M1V CAC CAC C 0 1 N N N -4.019 -11.439 19.558 3.867 -2.611 0.927 CAC M1V 25 M1V CBC CBC C 0 1 N N N -5.484 -11.546 19.180 4.685 -2.817 -0.349 CBC M1V 26 M1V CGC CGC C 0 1 N N N -6.066 -10.177 19.391 6.141 -2.973 0.007 CGC M1V 27 M1V O2C O2C O 0 1 N N N -5.902 -9.329 18.482 6.489 -2.924 1.164 O2C M1V 28 M1V O1C O1C O 0 1 N N N -6.651 -9.959 20.481 7.052 -3.165 -0.960 O1C M1V 29 M1V C3C C3C C 0 1 N N N -2.975 -13.361 18.120 1.471 -3.435 0.557 C3C M1V 30 M1V CMC CMC C 0 1 N N N -3.130 -12.722 16.771 1.686 -4.889 0.890 CMC M1V 31 M1V NC NC N 0 1 N N N -2.391 -14.871 19.820 0.468 -1.535 -0.041 NC M1V 32 M1V C4C C4C C 0 1 N N N -2.375 -14.654 18.488 0.251 -2.831 0.164 C4C M1V 33 M1V CHC CHC C 0 1 N N N -1.801 -15.644 17.584 -0.993 -3.496 0.019 CHC M1V 34 M1V C1D C1D C 0 1 N N N -2.401 -16.140 16.366 -2.079 -2.820 -0.490 C1D M1V 35 M1V C2D C2D C 0 1 N N N -1.827 -17.245 15.571 -3.403 -3.308 -0.573 C2D M1V 36 M1V CMD CMD C 0 1 N N N -0.559 -18.010 15.792 -3.883 -4.663 -0.121 CMD M1V 37 M1V ND ND N 0 1 N N N -3.543 -15.673 15.825 -2.075 -1.529 -1.010 ND M1V 38 M1V C4D C4D C 0 1 N N N -3.849 -16.387 14.717 -3.327 -1.227 -1.403 C4D M1V 39 M1V OD OD O 0 1 N N N -4.873 -16.206 13.962 -3.680 -0.174 -1.905 OD M1V 40 M1V C3D C3D C 0 1 N N N -2.785 -17.396 14.475 -4.163 -2.332 -1.134 C3D M1V 41 M1V CAD CAD C 0 1 N N N -2.707 -18.397 13.358 -5.640 -2.414 -1.420 CAD M1V 42 M1V CBD CBD C 0 1 N N N -2.006 -17.821 12.132 -6.423 -1.900 -0.211 CBD M1V 43 M1V H1 H1 H 0 1 N N N -1.281 -21.817 28.123 -6.149 0.726 2.099 H1 M1V 44 M1V H2 H2 H 0 1 N N N -0.716 -22.345 26.502 -6.264 2.500 2.003 H2 M1V 45 M1V H3 H3 H 0 1 N N N 0.381 -21.412 27.576 -6.507 1.512 0.542 H3 M1V 46 M1V H4 H4 H 0 1 N N N 0.237 -20.247 23.663 -4.057 3.806 -1.378 H4 M1V 47 M1V H5 H5 H 0 1 N N N 0.974 -20.925 25.154 -5.602 3.393 -0.598 H5 M1V 48 M1V H6 H6 H 0 1 N N N 2.475 -19.251 24.090 -5.014 4.835 1.332 H6 M1V 49 M1V H7 H7 H 0 1 N N N 1.179 -18.013 24.212 -3.469 5.248 0.552 H7 M1V 50 M1V H8 H8 H 0 1 N N N 1.917 -18.691 25.703 -5.004 5.764 -0.186 H8 M1V 51 M1V H9 H9 H 0 1 N N N -0.542 -17.536 23.572 -1.772 3.873 -0.881 H9 M1V 52 M1V H11 H11 H 0 1 N N N -1.942 -14.862 27.022 1.092 5.300 -0.305 H11 M1V 53 M1V H12 H12 H 0 1 N N N -3.735 -14.883 26.915 1.789 4.810 -1.867 H12 M1V 54 M1V H13 H13 H 0 1 N N N -2.812 -16.422 26.830 0.022 4.899 -1.669 H13 M1V 55 M1V H14 H14 H 0 1 N N N -3.505 -12.434 25.603 4.005 1.861 -1.252 H14 M1V 56 M1V H15 H15 H 0 1 N N N -4.171 -12.206 23.950 3.495 3.509 -1.689 H15 M1V 57 M1V H16 H16 H 0 1 N N N -5.902 -12.604 25.837 3.588 4.171 0.699 H16 M1V 58 M1V H17 H17 H 0 1 N N N -5.292 -14.293 25.893 4.097 2.523 1.136 H17 M1V 59 M1V H18 H18 H 0 1 N N N -7.028 -15.003 23.041 7.248 4.370 0.802 H18 M1V 60 M1V H19 H19 H 0 1 N N N -1.776 -15.972 21.998 -0.378 0.502 0.270 H19 M1V 61 M1V H20 H20 H 0 1 N N N -3.729 -12.632 22.074 3.430 0.106 0.167 H20 M1V 62 M1V H22 H22 H 0 1 N N N -3.526 -10.701 18.909 4.213 -1.714 1.441 H22 M1V 63 M1V H23 H23 H 0 1 N N N -3.933 -11.120 20.607 3.990 -3.474 1.581 H23 M1V 64 M1V H24 H24 H 0 1 N N N -5.992 -12.281 19.822 4.339 -3.714 -0.862 H24 M1V 65 M1V H25 H25 H 0 1 N N N -5.586 -11.847 18.127 4.562 -1.953 -1.003 H25 M1V 66 M1V H26 H26 H 0 1 N N N -6.947 -9.057 20.507 7.973 -3.260 -0.682 H26 M1V 67 M1V H27 H27 H 0 1 N N N -3.629 -11.748 16.881 0.745 -5.429 0.783 H27 M1V 68 M1V H28 H28 H 0 1 N N N -2.138 -12.577 16.318 2.427 -5.311 0.211 H28 M1V 69 M1V H29 H29 H 0 1 N N N -3.736 -13.373 16.124 2.042 -4.978 1.916 H29 M1V 70 M1V H31 H31 H 0 1 N N N -0.834 -16.045 17.850 -1.088 -4.532 0.307 H31 M1V 71 M1V H33 H33 H 0 1 N N N -0.069 -17.652 16.710 -3.046 -5.228 0.289 H33 M1V 72 M1V H34 H34 H 0 1 N N N -0.790 -19.081 15.893 -4.648 -4.541 0.646 H34 M1V 73 M1V H35 H35 H 0 1 N N N 0.114 -17.859 14.935 -4.304 -5.202 -0.970 H35 M1V 74 M1V H36 H36 H 0 1 N N N -3.727 -18.698 13.077 -5.876 -1.804 -2.292 H36 M1V 75 M1V H37 H37 H 0 1 N N N -2.148 -19.278 13.707 -5.915 -3.451 -1.617 H37 M1V 76 M1V H38 H38 H 0 1 N N N -1.969 -18.582 11.339 -6.187 -2.510 0.661 H38 M1V 77 M1V H39 H39 H 0 1 N N N -2.561 -16.942 11.771 -6.149 -0.864 -0.014 H39 M1V 78 M1V H40 H40 H 0 1 N N N -0.982 -17.523 12.402 -7.492 -1.960 -0.417 H40 M1V 79 M1V H41 H41 H 0 1 N N N -3.128 -17.651 26.463 -1.427 0.794 1.398 H41 M1V 80 M1V H10 H10 H 0 1 N N N -4.083 -14.913 16.188 -1.302 -0.947 -1.078 H10 M1V 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 M1V CBD CAD SING N N 1 M1V CAD C3D SING N N 2 M1V OD C4D DOUB N N 3 M1V C3D C4D SING N N 4 M1V C3D C2D DOUB N N 5 M1V C4D ND SING N N 6 M1V C2D CMD SING N N 7 M1V C2D C1D SING N N 8 M1V ND C1D SING N N 9 M1V C1D CHC DOUB N Z 10 M1V CMC C3C SING N N 11 M1V CHC C4C SING N N 12 M1V C3C C4C SING N N 13 M1V C3C C2C DOUB N N 14 M1V O2C CGC DOUB N N 15 M1V C4C NC DOUB N N 16 M1V CBC CGC SING N N 17 M1V CBC CAC SING N N 18 M1V C2C CAC SING N N 19 M1V C2C C1C SING N N 20 M1V CGC O1C SING N N 21 M1V NC C1C SING N N 22 M1V C1C CHB DOUB N Z 23 M1V CHB C4B SING N N 24 M1V NB C4B SING Y N 25 M1V NB C1B SING Y N 26 M1V C4B C3B DOUB Y N 27 M1V O1B CGB DOUB N N 28 M1V O2B CGB SING N N 29 M1V CGB CBB SING N N 30 M1V C1B CHA SING N N 31 M1V C1B C2B DOUB Y N 32 M1V CHA C4A DOUB N Z 33 M1V C3B CAB SING N N 34 M1V C3B C2B SING Y N 35 M1V CBA CAA SING N N 36 M1V CAA C3A SING N N 37 M1V CAB CBB SING N N 38 M1V C2B CMB SING N N 39 M1V C4A C3A SING N N 40 M1V C4A NA SING N N 41 M1V C3A C2A DOUB N N 42 M1V NA C1A SING N N 43 M1V C2A C1A SING N N 44 M1V C2A CMA SING N N 45 M1V C1A OA DOUB N N 46 M1V CMA H1 SING N N 47 M1V CMA H2 SING N N 48 M1V CMA H3 SING N N 49 M1V CAA H4 SING N N 50 M1V CAA H5 SING N N 51 M1V CBA H6 SING N N 52 M1V CBA H7 SING N N 53 M1V CBA H8 SING N N 54 M1V CHA H9 SING N N 55 M1V CMB H11 SING N N 56 M1V CMB H12 SING N N 57 M1V CMB H13 SING N N 58 M1V CAB H14 SING N N 59 M1V CAB H15 SING N N 60 M1V CBB H16 SING N N 61 M1V CBB H17 SING N N 62 M1V O2B H18 SING N N 63 M1V NB H19 SING N N 64 M1V CHB H20 SING N N 65 M1V CAC H22 SING N N 66 M1V CAC H23 SING N N 67 M1V CBC H24 SING N N 68 M1V CBC H25 SING N N 69 M1V O1C H26 SING N N 70 M1V CMC H27 SING N N 71 M1V CMC H28 SING N N 72 M1V CMC H29 SING N N 73 M1V CHC H31 SING N N 74 M1V CMD H33 SING N N 75 M1V CMD H34 SING N N 76 M1V CMD H35 SING N N 77 M1V CAD H36 SING N N 78 M1V CAD H37 SING N N 79 M1V CBD H38 SING N N 80 M1V CBD H39 SING N N 81 M1V CBD H40 SING N N 82 M1V NA H41 SING N N 83 M1V ND H10 SING N N 84 # 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 M1V InChI InChI 1.03 "InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-" M1V InChIKey InChI 1.03 CXQHEXWJGZEPFP-BBROENKCSA-N M1V SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O" M1V SMILES CACTVS 3.385 "CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O" M1V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C)CCC(=O)O)/NC1=O)C" M1V SMILES "OpenEye OEToolkits" 1.7.6 "CCC1=C(C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O)C" # 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 M1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]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 M1V "Create component" 2013-07-31 RCSB M1V "Initial release" 2014-06-18 RCSB #