data_3VR # _chem_comp.id 3VR _chem_comp.name "N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-18 _chem_comp.pdbx_modified_date 2015-07-10 _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 201.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VR _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 4WYD _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 3VR CAA C1 C 0 1 N N N 7.020 -5.756 19.743 5.274 1.519 -0.296 CAA 3VR 1 3VR NAL N1 N 0 1 N N N 7.225 -5.543 21.199 3.847 1.177 -0.233 NAL 3VR 2 3VR CAI C2 C 0 1 N N N 7.802 -6.743 21.881 3.660 -0.262 -0.005 CAI 3VR 3 3VR CAM C3 C 0 1 Y N N 9.069 -7.128 21.338 2.186 -0.573 0.054 CAM 3VR 4 3VR CAE C4 C 0 1 Y N N 10.235 -6.444 21.681 1.502 -0.902 -1.101 CAE 3VR 5 3VR CAG C5 C 0 1 Y N N 11.470 -6.790 21.130 0.151 -1.187 -1.047 CAG 3VR 6 3VR CAD C6 C 0 1 Y N N 9.178 -8.192 20.427 1.520 -0.536 1.265 CAD 3VR 7 3VR CAF C7 C 0 1 Y N N 10.414 -8.540 19.881 0.170 -0.827 1.320 CAF 3VR 8 3VR CAN C8 C 0 1 Y N N 11.573 -7.849 20.232 -0.517 -1.144 0.163 CAN 3VR 9 3VR CAJ C9 C 0 1 N N N 12.842 -8.193 19.682 -1.989 -1.462 0.223 CAJ 3VR 10 3VR NAO N2 N 0 1 Y N N 13.205 -7.155 18.686 -2.762 -0.229 0.054 NAO 3VR 11 3VR NAK N3 N 0 1 Y N N 12.905 -7.201 17.507 -2.632 0.938 0.819 NAK 3VR 12 3VR CAC C10 C 0 1 Y N N 13.336 -6.112 16.876 -3.485 1.820 0.367 CAC 3VR 13 3VR CAB C11 C 0 1 Y N N 13.938 -5.348 17.786 -4.185 1.245 -0.699 CAB 3VR 14 3VR CAH C12 C 0 1 Y N N 13.850 -6.014 18.934 -3.721 -0.014 -0.871 CAH 3VR 15 3VR H1 H1 H 0 1 N N N 6.596 -4.845 19.295 5.385 2.590 -0.466 H1 3VR 16 3VR H2 H2 H 0 1 N N N 7.985 -5.984 19.266 5.755 1.248 0.644 H2 3VR 17 3VR H3 H3 H 0 1 N N N 6.328 -6.597 19.589 5.743 0.971 -1.115 H3 3VR 18 3VR H4 H4 H 0 1 N N N 7.849 -4.772 21.325 3.377 1.720 0.476 H4 3VR 19 3VR H6 H6 H 0 1 N N N 7.931 -6.513 22.949 4.116 -0.821 -0.822 H6 3VR 20 3VR H7 H7 H 0 1 N N N 7.101 -7.583 21.769 4.129 -0.545 0.937 H7 3VR 21 3VR H8 H8 H 0 1 N N N 10.181 -5.629 22.388 2.023 -0.936 -2.046 H8 3VR 22 3VR H9 H9 H 0 1 N N N 12.353 -6.231 21.403 -0.384 -1.444 -1.949 H9 3VR 23 3VR H10 H10 H 0 1 N N N 8.295 -8.747 20.146 2.055 -0.279 2.168 H10 3VR 24 3VR H11 H11 H 0 1 N N N 10.474 -9.356 19.176 -0.351 -0.793 2.266 H11 3VR 25 3VR H12 H12 H 0 1 N N N 12.783 -9.176 19.192 -2.242 -2.162 -0.572 H12 3VR 26 3VR H13 H13 H 0 1 N N N 13.598 -8.226 20.480 -2.224 -1.908 1.189 H13 3VR 27 3VR H14 H14 H 0 1 N N N 13.220 -5.890 15.826 -3.625 2.820 0.751 H14 3VR 28 3VR H15 H15 H 0 1 N N N 14.402 -4.386 17.625 -4.959 1.722 -1.282 H15 3VR 29 3VR H16 H16 H 0 1 N N N 14.231 -5.690 19.891 -4.056 -0.720 -1.617 H16 3VR 30 # 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 3VR CAC NAK DOUB Y N 1 3VR CAC CAB SING Y N 2 3VR NAK NAO SING Y N 3 3VR CAB CAH DOUB Y N 4 3VR NAO CAH SING Y N 5 3VR NAO CAJ SING N N 6 3VR CAJ CAN SING N N 7 3VR CAA NAL SING N N 8 3VR CAF CAN DOUB Y N 9 3VR CAF CAD SING Y N 10 3VR CAN CAG SING Y N 11 3VR CAD CAM DOUB Y N 12 3VR CAG CAE DOUB Y N 13 3VR NAL CAI SING N N 14 3VR CAM CAE SING Y N 15 3VR CAM CAI SING N N 16 3VR CAA H1 SING N N 17 3VR CAA H2 SING N N 18 3VR CAA H3 SING N N 19 3VR NAL H4 SING N N 20 3VR CAI H6 SING N N 21 3VR CAI H7 SING N N 22 3VR CAE H8 SING N N 23 3VR CAG H9 SING N N 24 3VR CAD H10 SING N N 25 3VR CAF H11 SING N N 26 3VR CAJ H12 SING N N 27 3VR CAJ H13 SING N N 28 3VR CAC H14 SING N N 29 3VR CAB H15 SING N N 30 3VR CAH H16 SING N N 31 # 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 3VR SMILES ACDLabs 12.01 "n1cccn1Cc2ccc(cc2)CNC" 3VR InChI InChI 1.03 "InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3" 3VR InChIKey InChI 1.03 BQLXMVISWVMAID-UHFFFAOYSA-N 3VR SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc(Cn2cccn2)cc1" 3VR SMILES CACTVS 3.385 "CNCc1ccc(Cn2cccn2)cc1" 3VR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCc1ccc(cc1)Cn2cccn2" 3VR SMILES "OpenEye OEToolkits" 1.9.2 "CNCc1ccc(cc1)Cn2cccn2" # 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 3VR "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine" 3VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-methyl-1-[4-(pyrazol-1-ylmethyl)phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3VR "Create component" 2014-11-18 RCSB 3VR "Initial release" 2015-07-15 RCSB #