data_2MH # _chem_comp.id 2MH _chem_comp.name cis-4-methylcyclohexanamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 113.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2MH _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 2PT9 _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 2MH N1 N1 N 0 1 N N N 11.446 -16.766 -0.813 -1.832 -0.001 1.160 N1 2MH 1 2MH C5 C5 C 0 1 N N N 12.197 -17.775 -0.101 -1.588 0.001 -0.288 C5 2MH 2 2MH C6 C6 C 0 1 N N N 11.243 -18.637 0.715 -0.792 -1.248 -0.672 C6 2MH 3 2MH C4 C4 C 0 1 N N N 13.208 -17.114 0.835 -0.791 1.250 -0.669 C4 2MH 4 2MH C3 C3 C 0 1 N N N 13.505 -17.913 2.108 0.546 1.249 0.074 C3 2MH 5 2MH C2 C2 C 0 1 N N N 13.384 -19.422 1.885 1.342 0.000 -0.310 C2 2MH 6 2MH C1 C1 C 0 1 N N N 13.725 -20.190 3.155 2.679 -0.001 0.433 C1 2MH 7 2MH C7 C7 C 0 1 N N N 11.975 -19.790 1.407 0.546 -1.249 0.071 C7 2MH 8 2MH HN11 1HN1 H 0 0 N N N 11.273 -15.989 -0.207 -2.357 0.815 1.439 HN11 2MH 9 2MH HN12 2HN1 H 0 0 N N N 11.971 -16.459 -1.607 -2.301 -0.847 1.447 HN12 2MH 10 2MH H5 H5 H 0 1 N N N 12.734 -18.401 -0.828 -2.540 0.002 -0.818 H5 2MH 11 2MH H61 1H6 H 0 1 N N N 10.767 -18.009 1.483 -1.359 -2.138 -0.401 H61 2MH 12 2MH H62 2H6 H 0 1 N N N 10.495 -19.065 0.032 -0.610 -1.247 -1.747 H62 2MH 13 2MH H41 1H4 H 0 1 N N N 14.152 -16.995 0.283 -0.610 1.252 -1.744 H41 2MH 14 2MH H42 2H4 H 0 1 N N N 12.767 -16.159 1.155 -1.358 2.140 -0.396 H42 2MH 15 2MH H31 1H3 H 0 1 N N N 14.532 -17.688 2.431 1.113 2.139 -0.198 H31 2MH 16 2MH H32 2H3 H 0 1 N N N 12.767 -17.623 2.870 0.364 1.248 1.148 H32 2MH 17 2MH H2 H2 H 0 1 N N N 14.105 -19.705 1.104 1.523 0.002 -1.385 H2 2MH 18 2MH H11 1H1 H 0 1 N N N 13.807 -21.262 2.925 2.498 -0.002 1.508 H11 2MH 19 2MH H12 2H1 H 0 1 N N N 14.682 -19.827 3.557 3.246 -0.890 0.159 H12 2MH 20 2MH H13 3H1 H 0 1 N N N 12.932 -20.035 3.901 3.247 0.890 0.161 H13 2MH 21 2MH H71 1H7 H 0 1 N N N 11.384 -20.093 2.284 0.364 -1.250 1.146 H71 2MH 22 2MH H72 2H7 H 0 1 N N N 12.083 -20.597 0.668 1.113 -2.139 -0.203 H72 2MH 23 # 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 2MH N1 C5 SING N N 1 2MH C5 C6 SING N N 2 2MH C5 C4 SING N N 3 2MH C6 C7 SING N N 4 2MH C4 C3 SING N N 5 2MH C3 C2 SING N N 6 2MH C2 C1 SING N N 7 2MH C2 C7 SING N N 8 2MH N1 HN11 SING N N 9 2MH N1 HN12 SING N N 10 2MH C5 H5 SING N N 11 2MH C6 H61 SING N N 12 2MH C6 H62 SING N N 13 2MH C4 H41 SING N N 14 2MH C4 H42 SING N N 15 2MH C3 H31 SING N N 16 2MH C3 H32 SING N N 17 2MH C2 H2 SING N N 18 2MH C1 H11 SING N N 19 2MH C1 H12 SING N N 20 2MH C1 H13 SING N N 21 2MH C7 H71 SING N N 22 2MH C7 H72 SING N N 23 # 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 2MH SMILES ACDLabs 10.04 "NC1CCC(C)CC1" 2MH SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1CC[C@H](N)CC1" 2MH SMILES CACTVS 3.341 "C[CH]1CC[CH](N)CC1" 2MH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1CCC(CC1)N" 2MH SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCC(CC1)N" 2MH InChI InChI 1.03 "InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+" 2MH InChIKey InChI 1.03 KSMVBYPXNKCPAJ-KNVOCYPGSA-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 2MH "SYSTEMATIC NAME" ACDLabs 10.04 cis-4-methylcyclohexanamine 2MH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methylcyclohexan-1-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 2MH "Create component" 2007-08-06 RCSB 2MH "Modify descriptor" 2011-06-04 RCSB #