data_XB2
# 
_chem_comp.id                                    XB2 
_chem_comp.name                                  Mavacamten 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-26 
_chem_comp.pdbx_modified_date                    2025-11-04 
_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                        273.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XB2 
_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        8QYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XB2 O01 O1  O 0 1 N N N N N N -9.142  5.597 17.448 2.539  -2.298 -0.217 O01 XB2 1  
XB2 C02 C1  C 0 1 N N N N N N -9.714  5.143 18.729 2.113  -1.166 -0.087 C02 XB2 2  
XB2 N03 N1  N 0 1 N N N N N N -10.960 4.713 18.779 2.969  -0.128 -0.118 N03 XB2 3  
XB2 C04 C2  C 0 1 N N N N N N -11.794 4.608 17.545 4.401  -0.373 -0.309 C04 XB2 4  
XB2 C05 C3  C 0 1 N N N N N N -11.944 5.918 16.730 4.875  0.338  -1.578 C05 XB2 5  
XB2 C06 C4  C 0 1 N N N N N N -11.239 3.448 16.695 5.175  0.165  0.896  C06 XB2 6  
XB2 C07 C5  C 0 1 N N N N N N -11.504 4.299 19.952 2.520  1.134  0.024  C07 XB2 7  
XB2 C08 C6  C 0 1 N N N N N N -10.741 4.364 21.184 1.147  1.365  0.206  C08 XB2 8  
XB2 C09 C7  C 0 1 N N N N N N -9.459  4.847 21.089 0.292  0.299  0.236  C09 XB2 9  
XB2 N10 N2  N 0 1 N N N N N N -8.552  4.893 22.237 -1.053 0.496  0.412  N10 XB2 10 
XB2 C11 C8  C 0 1 N N S N N N -9.042  4.680 23.589 -1.964 -0.651 0.443  C11 XB2 11 
XB2 C12 C9  C 0 1 Y N N N N N -9.642  5.963 24.153 -3.345 -0.208 0.034  C12 XB2 12 
XB2 C13 C10 C 0 1 Y N N N N N -10.641 5.873 25.214 -4.117 -1.015 -0.780 C13 XB2 13 
XB2 C14 C11 C 0 1 Y N N N N N -11.155 7.023 25.767 -5.384 -0.608 -1.155 C14 XB2 14 
XB2 C15 C12 C 0 1 Y N N N N N -10.740 8.286 25.299 -5.878 0.606  -0.715 C15 XB2 15 
XB2 C16 C13 C 0 1 Y N N N N N -9.737  8.371 24.243 -5.106 1.413  0.100  C16 XB2 16 
XB2 C17 C14 C 0 1 Y N N N N N -9.230  7.226 23.676 -3.841 1.003  0.479  C17 XB2 17 
XB2 C18 C15 C 0 1 N N N N N N -7.912  4.201 24.457 -2.011 -1.228 1.859  C18 XB2 18 
XB2 N19 N3  N 0 1 N N N N N N -8.964  5.250 19.859 0.793  -0.971 0.082  N19 XB2 19 
XB2 O20 O2  O 0 1 N N N N N N -12.822 3.837 19.948 3.301  2.070  -0.005 O20 XB2 20 
XB2 H1  H1  H 0 1 N N N N N N -12.807 4.315 17.859 4.577  -1.444 -0.405 H1  XB2 21 
XB2 H2  H2  H 0 1 N N N N N N -12.342 6.711 17.380 4.699  1.409  -1.482 H2  XB2 22 
XB2 H3  H3  H 0 1 N N N N N N -10.961 6.222 16.340 5.940  0.156  -1.720 H3  XB2 23 
XB2 H4  H4  H 0 1 N N N N N N -12.635 5.750 15.891 4.323  -0.045 -2.437 H4  XB2 24 
XB2 H5  H5  H 0 1 N N N N N N -11.152 2.545 17.318 4.837  -0.341 1.801  H5  XB2 25 
XB2 H6  H6  H 0 1 N N N N N N -11.921 3.250 15.855 6.240  -0.017 0.754  H6  XB2 26 
XB2 H7  H7  H 0 1 N N N N N N -10.247 3.721 16.305 4.999  1.236  0.992  H7  XB2 27 
XB2 H8  H8  H 0 1 N N N N N N -11.160 4.049 22.128 0.772  2.372  0.322  H8  XB2 28 
XB2 H9  H9  H 0 1 N N N N N N -7.853  4.196 22.075 -1.402 1.395  0.517  H9  XB2 29 
XB2 H10 H10 H 0 1 N N N N N N -9.826  3.908 23.574 -1.608 -1.416 -0.249 H10 XB2 30 
XB2 H11 H11 H 0 1 N N N N N N -10.975 4.907 25.563 -3.731 -1.963 -1.124 H11 XB2 31 
XB2 H12 H12 H 0 1 N N N N N N -11.881 6.958 26.564 -5.988 -1.238 -1.791 H12 XB2 32 
XB2 H13 H13 H 0 1 N N N N N N -11.162 9.186 25.720 -6.868 0.924  -1.008 H13 XB2 33 
XB2 H14 H14 H 0 1 N N N N N N -9.392  9.337 23.906 -5.492 2.361  0.443  H14 XB2 34 
XB2 H15 H15 H 0 1 N N N N N N -8.518  7.293 22.867 -3.240 1.632  1.119  H15 XB2 35 
XB2 H16 H16 H 0 1 N N N N N N -8.279  4.039 25.481 -2.366 -0.463 2.551  H16 XB2 36 
XB2 H17 H17 H 0 1 N N N N N N -7.516  3.256 24.055 -2.688 -2.081 1.882  H17 XB2 37 
XB2 H18 H18 H 0 1 N N N N N N -7.113  4.957 24.469 -1.012 -1.548 2.155  H18 XB2 38 
XB2 H19 H19 H 0 1 N N N N N N -8.039  5.626 19.801 0.191  -1.732 0.097  H19 XB2 39 
# 
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 
XB2 C06 C04 SING N N 1  
XB2 C05 C04 SING N N 2  
XB2 O01 C02 DOUB N N 3  
XB2 C04 N03 SING N N 4  
XB2 C02 N03 SING N N 5  
XB2 C02 N19 SING N N 6  
XB2 N03 C07 SING N N 7  
XB2 N19 C09 SING N N 8  
XB2 O20 C07 DOUB N N 9  
XB2 C07 C08 SING N N 10 
XB2 C09 C08 DOUB N N 11 
XB2 C09 N10 SING N N 12 
XB2 N10 C11 SING N N 13 
XB2 C11 C12 SING N N 14 
XB2 C11 C18 SING N N 15 
XB2 C17 C12 DOUB Y N 16 
XB2 C17 C16 SING Y N 17 
XB2 C12 C13 SING Y N 18 
XB2 C16 C15 DOUB Y N 19 
XB2 C13 C14 DOUB Y N 20 
XB2 C15 C14 SING Y N 21 
XB2 C04 H1  SING N N 22 
XB2 C05 H2  SING N N 23 
XB2 C05 H3  SING N N 24 
XB2 C05 H4  SING N N 25 
XB2 C06 H5  SING N N 26 
XB2 C06 H6  SING N N 27 
XB2 C06 H7  SING N N 28 
XB2 C08 H8  SING N N 29 
XB2 N10 H9  SING N N 30 
XB2 C11 H10 SING N N 31 
XB2 C13 H11 SING N N 32 
XB2 C14 H12 SING N N 33 
XB2 C15 H13 SING N N 34 
XB2 C16 H14 SING N N 35 
XB2 C17 H15 SING N N 36 
XB2 C18 H16 SING N N 37 
XB2 C18 H17 SING N N 38 
XB2 C18 H18 SING N N 39 
XB2 N19 H19 SING N N 40 
# 
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 
XB2 InChI            InChI                1.06  "InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1" 
XB2 InChIKey         InChI                1.06  RLCLASQCAPXVLM-NSHDSACASA-N                                                                                          
XB2 SMILES_CANONICAL CACTVS               3.385 "CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2"                                                                           
XB2 SMILES           CACTVS               3.385 "CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2"                                                                             
XB2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C"                                                                         
XB2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           XB2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XB2 "Create component" 2023-10-26 PDBE 
XB2 "Initial release"  2023-12-13 RCSB 
XB2 "Modify name"      2025-11-04 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XB2 
_pdbx_chem_comp_synonyms.name         "6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
