data_MHC # _chem_comp.id MHC _chem_comp.name "3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-06 _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 260.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MHC _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 1NBP _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 MHC S1 S1 S 0 1 N N N 5.161 13.070 25.038 1.616 0.499 5.428 S1 MHC 1 MHC C2 C2 C 0 1 N N N 3.646 12.143 24.689 0.075 0.512 4.471 C2 MHC 2 MHC C3 C3 C 0 1 N N N 3.027 12.669 23.398 0.318 -0.135 3.106 C3 MHC 3 MHC C4 C4 C 0 1 N N N 3.871 12.242 22.213 -0.962 -0.124 2.310 C4 MHC 4 MHC O5 O5 O 0 1 N N N 3.952 11.052 21.936 -1.968 0.353 2.789 O5 MHC 5 MHC N6 N6 N 0 1 N N N 4.505 13.193 21.510 -0.987 -0.646 1.068 N6 MHC 6 MHC C7 C7 C 0 1 N N N 5.781 12.917 20.834 -2.226 -0.646 0.275 C7 MHC 7 MHC C8 C8 C 0 1 N N N 5.498 12.745 19.335 -2.026 0.237 -0.960 C8 MHC 8 MHC C9 C9 C 0 1 Y N N 4.543 13.835 18.908 -0.690 -0.081 -1.581 C9 MHC 9 MHC C10 C10 C 0 1 Y N N 3.802 14.723 19.850 0.314 -0.731 -0.954 C10 MHC 10 MHC C11 C11 C 0 1 N N N 3.982 14.555 21.336 0.225 -1.226 0.467 C11 MHC 11 MHC N12 N12 N 0 1 Y N N 3.011 15.611 19.168 1.387 -0.854 -1.796 N12 MHC 12 MHC C14 C14 C 0 1 Y N N 4.126 14.275 17.675 -0.225 0.227 -2.918 C14 MHC 13 MHC C13 C13 C 0 1 Y N N 3.171 15.384 17.838 1.095 -0.282 -3.001 C13 MHC 14 MHC C15 C15 C 0 1 Y N N 2.648 15.942 16.611 1.835 -0.145 -4.173 C15 MHC 15 MHC C18 C18 C 0 1 Y N N 4.520 13.774 16.384 -0.822 0.877 -4.002 C18 MHC 16 MHC C17 C17 C 0 1 Y N N 3.964 14.377 15.255 -0.069 0.997 -5.145 C17 MHC 17 MHC C16 C16 C 0 1 Y N N 3.052 15.432 15.372 1.220 0.502 -5.231 C16 MHC 18 MHC H1 H1 H 0 1 N N N 5.546 12.742 25.842 1.195 1.095 6.557 H1 MHC 19 MHC H21 1H2 H 0 1 N N N 3.819 11.042 24.658 -0.689 -0.048 5.007 H21 MHC 20 MHC H22 2H2 H 0 1 N N N 2.929 12.164 25.542 -0.256 1.540 4.331 H22 MHC 21 MHC H31 1H3 H 0 1 N N N 1.961 12.359 23.287 1.083 0.424 2.569 H31 MHC 22 MHC H32 2H3 H 0 1 N N N 2.872 13.772 23.426 0.651 -1.163 3.245 H32 MHC 23 MHC H71 1H7 H 0 1 N N N 6.554 13.693 21.040 -2.459 -1.664 -0.037 H71 MHC 24 MHC H72 2H7 H 0 1 N N N 6.321 12.046 21.273 -3.045 -0.252 0.878 H72 MHC 25 MHC H81 1H8 H 0 1 N N N 6.428 12.723 18.721 -2.820 0.042 -1.681 H81 MHC 26 MHC H82 2H8 H 0 1 N N N 5.127 11.724 19.081 -2.050 1.287 -0.666 H82 MHC 27 MHC H111 1H11 H 0 0 N N N 3.059 14.761 21.927 1.106 -0.910 1.025 H111 MHC 28 MHC H112 2H11 H 0 0 N N N 4.615 15.343 21.804 0.151 -2.314 0.476 H112 MHC 29 MHC H12 H12 H 0 1 N N N 2.405 16.320 19.580 2.227 -1.283 -1.570 H12 MHC 30 MHC H15 H15 H 0 1 N N N 1.925 16.775 16.620 2.843 -0.526 -4.253 H15 MHC 31 MHC H18 H18 H 0 1 N N N 5.235 12.943 16.262 -1.828 1.266 -3.944 H18 MHC 32 MHC H17 H17 H 0 1 N N N 4.250 14.013 14.253 -0.498 1.493 -6.003 H17 MHC 33 MHC H16 H16 H 0 1 N N N 2.636 15.878 14.453 1.766 0.626 -6.155 H16 MHC 34 # 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 MHC S1 C2 SING N N 1 MHC S1 H1 SING N N 2 MHC C2 C3 SING N N 3 MHC C2 H21 SING N N 4 MHC C2 H22 SING N N 5 MHC C3 C4 SING N N 6 MHC C3 H31 SING N N 7 MHC C3 H32 SING N N 8 MHC C4 O5 DOUB N N 9 MHC C4 N6 SING N N 10 MHC N6 C7 SING N N 11 MHC N6 C11 SING N N 12 MHC C7 C8 SING N N 13 MHC C7 H71 SING N N 14 MHC C7 H72 SING N N 15 MHC C8 C9 SING N N 16 MHC C8 H81 SING N N 17 MHC C8 H82 SING N N 18 MHC C9 C10 DOUB Y N 19 MHC C9 C14 SING Y N 20 MHC C10 C11 SING N N 21 MHC C10 N12 SING Y N 22 MHC C11 H111 SING N N 23 MHC C11 H112 SING N N 24 MHC N12 C13 SING Y N 25 MHC N12 H12 SING N N 26 MHC C14 C13 DOUB Y N 27 MHC C14 C18 SING Y N 28 MHC C13 C15 SING Y N 29 MHC C15 C16 DOUB Y N 30 MHC C15 H15 SING N N 31 MHC C18 C17 DOUB Y N 32 MHC C18 H18 SING N N 33 MHC C17 C16 SING Y N 34 MHC C17 H17 SING N N 35 MHC C16 H16 SING N N 36 # 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 MHC SMILES ACDLabs 10.04 "O=C(N3CCc2c1ccccc1nc2C3)CCS" MHC SMILES_CANONICAL CACTVS 3.341 "SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23" MHC SMILES CACTVS 3.341 "SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23" MHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS" MHC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS" MHC InChI InChI 1.03 "InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2" MHC InChIKey InChI 1.03 UGWLHSPOMCORRH-UHFFFAOYSA-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 MHC "SYSTEMATIC NAME" ACDLabs 10.04 "3-oxo-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)propane-1-thiol" MHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MHC "Create component" 2002-12-06 RCSB MHC "Modify descriptor" 2011-06-04 RCSB #