data_CVW # _chem_comp.id CVW _chem_comp.name "2-(5-methyl-1~{H}-indol-3-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-08 _chem_comp.pdbx_modified_date 2018-12-14 _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 174.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVW _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 6F7G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CVW C10 C1 C 0 1 Y N N -12.642 14.278 85.579 2.171 1.205 0.033 C10 CVW 1 CVW C13 C2 C 0 1 N N N -12.708 13.145 86.494 2.805 2.570 0.110 C13 CVW 2 CVW C02 C3 C 0 1 N N N -14.573 13.744 80.813 -2.935 0.695 -0.605 C02 CVW 3 CVW C03 C4 C 0 1 N N N -13.073 14.191 80.833 -2.344 0.126 0.687 C03 CVW 4 CVW C04 C5 C 0 1 Y N N -12.832 15.260 81.858 -1.124 -0.697 0.362 C04 CVW 5 CVW C05 C6 C 0 1 Y N N -12.710 16.674 81.606 -1.083 -2.026 0.177 C05 CVW 6 CVW C07 C7 C 0 1 Y N N -12.561 16.439 83.807 1.033 -1.324 -0.104 C07 CVW 7 CVW C08 C8 C 0 1 Y N N -12.415 16.661 85.189 2.396 -1.160 -0.329 C08 CVW 8 CVW C09 C9 C 0 1 Y N N -12.463 15.534 86.063 2.955 0.096 -0.254 C09 CVW 9 CVW C11 C10 C 0 1 Y N N -12.796 14.042 84.163 0.829 1.067 0.252 C11 CVW 10 CVW C12 C11 C 0 1 Y N N -12.741 15.123 83.265 0.242 -0.198 0.186 C12 CVW 11 CVW N01 N1 N 0 1 N N N -14.850 12.383 80.273 -4.124 1.497 -0.288 N01 CVW 12 CVW N06 N2 N 0 1 Y N N -12.543 17.389 82.773 0.197 -2.419 -0.102 N06 CVW 13 CVW H1 H1 H 0 1 N N N -11.699 12.734 86.643 2.784 3.036 -0.875 H1 CVW 14 CVW H2 H2 H 0 1 N N N -13.115 13.477 87.460 2.251 3.188 0.816 H2 CVW 15 CVW H3 H3 H 0 1 N N N -13.361 12.368 86.069 3.837 2.473 0.444 H3 CVW 16 CVW H4 H4 H 0 1 N N N -15.130 14.468 80.200 -2.193 1.324 -1.097 H4 CVW 17 CVW H5 H5 H 0 1 N N N -14.946 13.776 81.847 -3.214 -0.123 -1.268 H5 CVW 18 CVW H6 H6 H 0 1 N N N -12.444 13.320 81.070 -2.064 0.945 1.350 H6 CVW 19 CVW H7 H7 H 0 1 N N N -12.803 14.580 79.840 -3.086 -0.503 1.179 H7 CVW 20 CVW H8 H8 H 0 1 N N N -12.745 17.119 80.623 -1.935 -2.687 0.240 H8 CVW 21 CVW H9 H9 H 0 1 N N N -12.270 17.658 85.578 3.015 -2.017 -0.552 H9 CVW 22 CVW H10 H10 H 0 1 N N N -12.355 15.683 87.127 4.015 0.220 -0.420 H10 CVW 23 CVW H11 H11 H 0 1 N N N -12.953 13.039 83.795 0.225 1.934 0.475 H11 CVW 24 CVW H12 H12 H 0 1 N N N -15.833 12.204 80.308 -3.903 2.224 0.376 H12 CVW 25 CVW H13 H13 H 0 1 N N N -14.535 12.330 79.325 -4.532 1.885 -1.125 H13 CVW 26 CVW H15 H15 H 0 1 N N N -12.432 18.379 82.864 0.475 -3.332 -0.273 H15 CVW 27 # 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 CVW N01 C02 SING N N 1 CVW C02 C03 SING N N 2 CVW C03 C04 SING N N 3 CVW C05 C04 DOUB Y N 4 CVW C05 N06 SING Y N 5 CVW C04 C12 SING Y N 6 CVW N06 C07 SING Y N 7 CVW C12 C07 DOUB Y N 8 CVW C12 C11 SING Y N 9 CVW C07 C08 SING Y N 10 CVW C11 C10 DOUB Y N 11 CVW C08 C09 DOUB Y N 12 CVW C10 C09 SING Y N 13 CVW C10 C13 SING N N 14 CVW C13 H1 SING N N 15 CVW C13 H2 SING N N 16 CVW C13 H3 SING N N 17 CVW C02 H4 SING N N 18 CVW C02 H5 SING N N 19 CVW C03 H6 SING N N 20 CVW C03 H7 SING N N 21 CVW C05 H8 SING N N 22 CVW C08 H9 SING N N 23 CVW C09 H10 SING N N 24 CVW C11 H11 SING N N 25 CVW N01 H12 SING N N 26 CVW N01 H13 SING N N 27 CVW N06 H15 SING N N 28 # 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 CVW InChI InChI 1.03 "InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3" CVW InChIKey InChI 1.03 PYOUAIQXJALPKW-UHFFFAOYSA-N CVW SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2[nH]cc(CCN)c2c1" CVW SMILES CACTVS 3.385 "Cc1ccc2[nH]cc(CCN)c2c1" CVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)CCN" CVW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c[nH]2)CCN" # 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 CVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(5-methyl-1~{H}-indol-3-yl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVW "Create component" 2017-12-08 EBI CVW "Initial release" 2018-12-19 RCSB #