data_MVZ # _chem_comp.id MVZ _chem_comp.name "5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Br Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-25 _chem_comp.pdbx_modified_date 2020-02-28 _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 325.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVZ _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 6T8U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MVZ C2 C1 C 0 1 Y N N 46.804 -1.645 9.793 1.618 -0.125 -0.077 C2 MVZ 1 MVZ C3 C2 C 0 1 Y N N 46.361 -1.941 11.090 0.264 -0.120 -0.365 C3 MVZ 2 MVZ C12 C3 C 0 1 Y N N 46.180 -3.735 8.735 1.520 -2.458 0.494 C12 MVZ 3 MVZ C13 C4 C 0 1 Y N N 46.732 -2.474 8.657 2.238 -1.291 0.351 C13 MVZ 4 MVZ C15 C5 C 0 1 N N N 46.091 -4.620 7.457 2.211 -3.714 0.959 C15 MVZ 5 MVZ C21 C6 C 0 1 Y N N 45.697 0.048 12.426 -1.240 1.717 0.043 C21 MVZ 6 MVZ C23 C7 C 0 1 Y N N 44.017 1.520 12.637 -2.519 2.236 1.757 C23 MVZ 7 MVZ C26 C8 C 0 1 Y N N 45.324 2.307 12.917 -2.599 3.208 0.832 C26 MVZ 8 MVZ BR1 BR1 BR 0 0 N N N 47.541 0.027 9.629 2.629 1.461 -0.273 BR1 MVZ 9 MVZ C4 C9 C 0 1 Y N N 45.843 -3.203 11.141 -0.477 -1.302 -0.223 C4 MVZ 10 MVZ C5 C10 C 0 1 Y N N 45.730 -4.087 10.049 0.157 -2.479 0.211 C5 MVZ 11 MVZ N6 N1 N 0 1 Y N N 45.138 -5.226 10.533 -0.803 -3.464 0.257 N6 MVZ 12 MVZ C8 C11 C 0 1 Y N N 44.869 -5.118 11.840 -2.015 -2.952 -0.129 C8 MVZ 13 MVZ C10 C12 C 0 1 Y N N 45.252 -3.897 12.319 -1.884 -1.651 -0.433 C10 MVZ 14 MVZ CL1 CL1 CL 0 0 N N N 45.177 -3.093 13.923 -3.144 -0.584 -0.970 CL1 MVZ 15 MVZ N19 N2 N 0 1 N N N 46.403 -1.110 12.225 -0.359 1.054 -0.795 N19 MVZ 16 MVZ N22 N3 N 0 1 Y N N 44.414 0.136 12.363 -1.660 1.281 1.262 N22 MVZ 17 MVZ N29 N4 N 0 1 Y N N 46.256 1.224 12.703 -1.808 2.875 -0.201 N29 MVZ 18 MVZ H1 H1 H 0 1 N N N 47.114 -2.117 7.712 3.295 -1.284 0.573 H1 MVZ 19 MVZ H2 H2 H 0 1 N N N 47.004 -5.227 7.366 2.584 -4.265 0.096 H2 MVZ 20 MVZ H3 H3 H 0 1 N N N 45.216 -5.283 7.530 3.044 -3.451 1.610 H3 MVZ 21 MVZ H4 H4 H 0 1 N N N 45.990 -3.976 6.571 1.503 -4.336 1.508 H4 MVZ 22 MVZ H5 H5 H 0 1 N N N 43.012 1.914 12.643 -3.036 2.206 2.704 H5 MVZ 23 MVZ H6 H6 H 0 1 N N N 45.486 3.340 13.187 -3.197 4.104 0.907 H6 MVZ 24 MVZ H7 H7 H 0 1 N N N 44.934 -6.034 9.980 -0.646 -4.384 0.524 H7 MVZ 25 MVZ H8 H8 H 0 1 N N N 44.410 -5.893 12.436 -2.937 -3.513 -0.183 H8 MVZ 26 MVZ H9 H9 H 0 1 N N N 47.013 -1.395 12.964 -0.175 1.404 -1.681 H9 MVZ 27 MVZ H10 H10 H 0 1 N N N 43.789 -0.618 12.160 -1.403 0.455 1.699 H10 MVZ 28 # # 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 MVZ C15 C12 SING N N 1 MVZ C13 C12 DOUB Y N 2 MVZ C13 C2 SING Y N 3 MVZ C12 C5 SING Y N 4 MVZ BR1 C2 SING N N 5 MVZ C2 C3 DOUB Y N 6 MVZ C5 N6 SING Y N 7 MVZ C5 C4 DOUB Y N 8 MVZ N6 C8 SING Y N 9 MVZ C3 C4 SING Y N 10 MVZ C3 N19 SING N N 11 MVZ C4 C10 SING Y N 12 MVZ C8 C10 DOUB Y N 13 MVZ N19 C21 SING N N 14 MVZ C10 CL1 SING N N 15 MVZ N22 C21 SING Y N 16 MVZ N22 C23 SING Y N 17 MVZ C21 N29 DOUB Y N 18 MVZ C23 C26 DOUB Y N 19 MVZ N29 C26 SING Y N 20 MVZ C13 H1 SING N N 21 MVZ C15 H2 SING N N 22 MVZ C15 H3 SING N N 23 MVZ C15 H4 SING N N 24 MVZ C23 H5 SING N N 25 MVZ C26 H6 SING N N 26 MVZ N6 H7 SING N N 27 MVZ C8 H8 SING N N 28 MVZ N19 H9 SING N N 29 MVZ N22 H10 SING N N 30 # # 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 MVZ InChI InChI 1.03 "InChI=1S/C12H10BrClN4/c1-6-4-7(13)11(18-12-15-2-3-16-12)9-8(14)5-17-10(6)9/h2-5,17H,1H3,(H2,15,16,18)" MVZ InChIKey InChI 1.03 NKEWJSANHAKFDR-UHFFFAOYSA-N MVZ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13" MVZ SMILES CACTVS 3.385 "Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13" MVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br" MVZ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br" # _pdbx_chem_comp_identifier.comp_id MVZ _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 "5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVZ "Create component" 2019-10-25 PDBE MVZ "Initial release" 2020-03-04 RCSB ##