data_96V # _chem_comp.id 96V _chem_comp.name ;N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 432.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96V _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 5V84 _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 96V C4 C1 C 0 1 Y N N 4.033 27.068 22.421 3.581 1.022 0.147 C4 96V 1 96V C14 C2 C 0 1 N N N 8.097 28.034 25.054 5.331 -3.585 0.556 C14 96V 2 96V C5 C3 C 0 1 N N N 4.157 26.496 23.793 2.646 -0.095 0.359 C5 96V 3 96V C6 C4 C 0 1 N N N 5.423 26.401 24.327 3.068 -1.362 0.076 C6 96V 4 96V C8 C5 C 0 1 N N N 6.486 27.204 22.342 5.205 -0.604 -0.600 C8 96V 5 96V C10 C6 C 0 1 Y N N 5.221 27.367 21.711 4.862 0.737 -0.337 C10 96V 6 96V C13 C7 C 0 1 N N N 7.832 26.706 24.353 4.721 -2.972 -0.678 C13 96V 7 96V C3 C8 C 0 1 Y N N 2.970 27.418 21.564 3.510 2.415 0.324 C3 96V 8 96V C1 C9 C 0 1 N N N 2.748 28.390 19.199 5.054 4.402 -0.015 C1 96V 9 96V C15 C10 C 0 1 N N N 7.840 29.227 24.538 4.854 -4.708 1.034 C15 96V 10 96V C16 C11 C 0 1 N N N 3.055 25.980 24.661 1.287 0.149 0.867 C16 96V 11 96V C19 C12 C 0 1 N N N 2.224 28.252 24.993 0.446 -0.155 -1.400 C19 96V 12 96V C2 C13 C 0 1 Y N N 3.504 27.901 20.411 4.699 2.938 -0.045 C2 96V 13 96V C20 C14 C 0 1 N N N 1.147 26.390 26.264 -1.096 0.508 0.503 C20 96V 14 96V C21 C15 C 0 1 N N N 0.155 25.274 25.862 -1.613 1.744 -0.239 C21 96V 15 96V C22 C16 C 0 1 N N N -0.659 24.637 27.022 -3.034 2.058 0.233 C22 96V 16 96V C24 C17 C 0 1 N N N 0.937 25.788 28.666 -3.456 -0.280 0.709 C24 96V 17 96V C25 C18 C 0 1 N N N 1.928 25.998 27.530 -2.047 -0.665 0.251 C25 96V 18 96V C26 C19 C 0 1 N N S -1.146 24.665 29.482 -5.306 1.222 0.283 C26 96V 19 96V C27 C20 C 0 1 N N N -0.628 24.127 30.832 -5.769 2.395 -0.582 C27 96V 20 96V C28 C21 C 0 1 Y N N -1.991 25.915 29.634 -6.168 0.018 0.000 C28 96V 21 96V C29 C22 C 0 1 Y N N -3.185 26.000 28.915 -5.924 -0.760 -1.116 C29 96V 22 96V C30 C23 C 0 1 Y N N -3.967 27.152 28.992 -6.714 -1.864 -1.375 C30 96V 23 96V C31 C24 C 0 1 Y N N -3.546 28.220 29.785 -7.748 -2.190 -0.518 C31 96V 24 96V C32 C25 C 0 1 Y N N -2.368 28.133 30.529 -7.991 -1.413 0.599 C32 96V 25 96V C33 C26 C 0 1 Y N N -1.589 26.983 30.450 -7.198 -0.311 0.860 C33 96V 26 96V N11 N1 N 0 1 Y N N 4.858 27.859 20.479 5.528 1.936 -0.447 N11 96V 27 96V N18 N2 N 0 1 N N N 2.139 26.814 25.250 0.243 0.167 0.015 N18 96V 28 96V N23 N3 N 0 1 N N N -0.104 24.748 28.407 -3.906 0.906 -0.030 N23 96V 29 96V N7 N4 N 0 1 N N N 6.545 26.764 23.634 4.319 -1.593 -0.391 N7 96V 30 96V O17 O1 O 0 1 N N N 3.051 24.763 24.907 1.105 0.335 2.055 O17 96V 31 96V O9 O2 O 0 1 N N N 7.501 27.514 21.725 6.318 -0.870 -1.022 O9 96V 32 96V H1 H1 H 0 1 N N N 8.526 28.000 26.045 6.161 -3.099 1.047 H1 96V 33 96V H2 H2 H 0 1 N N N 5.534 26.025 25.333 2.395 -2.193 0.227 H2 96V 34 96V H3 H3 H 0 1 N N N 7.796 25.900 25.101 5.454 -2.977 -1.486 H3 96V 35 96V H4 H4 H 0 1 N N N 8.641 26.505 23.636 3.847 -3.551 -0.977 H4 96V 36 96V H5 H5 H 0 1 N N N 1.917 27.320 21.784 2.658 2.968 0.690 H5 96V 37 96V H6 H6 H 0 1 N N N 2.565 27.547 18.516 4.796 4.858 -0.971 H6 96V 38 96V H7 H7 H 0 1 N N N 1.787 28.821 19.516 4.499 4.894 0.784 H7 96V 39 96V H8 H8 H 0 1 N N N 3.342 29.159 18.682 6.124 4.513 0.164 H8 96V 40 96V H9 H9 H 0 1 N N N 8.060 30.119 25.105 4.023 -5.194 0.544 H9 96V 41 96V H10 H10 H 0 1 N N N 7.411 29.307 23.550 5.291 -5.147 1.918 H10 96V 42 96V H11 H11 H 0 1 N N N 1.421 28.770 25.538 0.269 -1.218 -1.560 H11 96V 43 96V H13 H12 H 0 1 N N N 3.200 28.628 25.333 -0.249 0.425 -2.008 H13 96V 44 96V H14 H13 H 0 1 N N N 2.115 28.439 23.914 1.469 0.090 -1.685 H14 96V 45 96V H15 H14 H 0 1 N N N 0.543 27.272 26.524 -1.051 0.718 1.572 H15 96V 46 96V H16 H15 H 0 1 N N N -0.560 25.702 25.144 -0.964 2.593 -0.029 H16 96V 47 96V H17 H16 H 0 1 N N N 0.729 24.473 25.374 -1.621 1.547 -1.311 H17 96V 48 96V H18 H17 H 0 1 N N N -1.651 25.113 27.027 -3.024 2.268 1.303 H18 96V 49 96V H19 H18 H 0 1 N N N -0.768 23.566 26.797 -3.411 2.929 -0.304 H19 96V 50 96V H20 H19 H 0 1 N N N 1.502 25.491 29.562 -4.138 -1.108 0.518 H20 96V 51 96V H21 H20 H 0 1 N N N 0.426 26.744 28.855 -3.443 -0.059 1.777 H21 96V 52 96V H22 H21 H 0 1 N N N 2.486 25.068 27.348 -2.062 -0.899 -0.813 H22 96V 53 96V H23 H22 H 0 1 N N N 2.631 26.801 27.795 -1.707 -1.536 0.812 H23 96V 54 96V H24 H23 H 0 1 N N N -1.849 23.895 29.133 -5.391 1.490 1.336 H24 96V 55 96V H25 H24 H 0 1 N N N -1.454 24.100 31.558 -6.808 2.630 -0.350 H25 96V 56 96V H26 H25 H 0 1 N N N -0.229 23.111 30.693 -5.146 3.266 -0.378 H26 96V 57 96V H27 H26 H 0 1 N N N 0.169 24.786 31.208 -5.684 2.127 -1.635 H27 96V 58 96V H28 H27 H 0 1 N N N -3.503 25.172 28.298 -5.116 -0.505 -1.786 H28 96V 59 96V H29 H28 H 0 1 N N N -4.893 27.217 28.441 -6.524 -2.471 -2.247 H29 96V 60 96V H30 H29 H 0 1 N N N -4.137 29.123 29.824 -8.366 -3.052 -0.720 H30 96V 61 96V H31 H30 H 0 1 N N N -2.063 28.953 31.162 -8.800 -1.667 1.269 H31 96V 62 96V H32 H31 H 0 1 N N N -0.673 26.912 31.018 -7.386 0.294 1.735 H32 96V 63 96V H12 H32 H 0 1 N N N 5.487 28.139 19.754 6.439 2.048 -0.759 H12 96V 64 # # 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 96V C1 C2 SING N N 1 96V C2 N11 SING Y N 2 96V C2 C3 DOUB Y N 3 96V N11 C10 SING Y N 4 96V C3 C4 SING Y N 5 96V C10 C8 SING N N 6 96V C10 C4 DOUB Y N 7 96V O9 C8 DOUB N N 8 96V C8 N7 SING N N 9 96V C4 C5 SING N N 10 96V N7 C6 SING N N 11 96V N7 C13 SING N N 12 96V C5 C6 DOUB N N 13 96V C5 C16 SING N N 14 96V C13 C14 SING N N 15 96V C15 C14 DOUB N N 16 96V C16 O17 DOUB N N 17 96V C16 N18 SING N N 18 96V C19 N18 SING N N 19 96V N18 C20 SING N N 20 96V C21 C20 SING N N 21 96V C21 C22 SING N N 22 96V C20 C25 SING N N 23 96V C22 N23 SING N N 24 96V C25 C24 SING N N 25 96V N23 C24 SING N N 26 96V N23 C26 SING N N 27 96V C29 C30 DOUB Y N 28 96V C29 C28 SING Y N 29 96V C30 C31 SING Y N 30 96V C26 C28 SING N N 31 96V C26 C27 SING N N 32 96V C28 C33 DOUB Y N 33 96V C31 C32 DOUB Y N 34 96V C33 C32 SING Y N 35 96V C14 H1 SING N N 36 96V C6 H2 SING N N 37 96V C13 H3 SING N N 38 96V C13 H4 SING N N 39 96V C3 H5 SING N N 40 96V C1 H6 SING N N 41 96V C1 H7 SING N N 42 96V C1 H8 SING N N 43 96V C15 H9 SING N N 44 96V C15 H10 SING N N 45 96V C19 H11 SING N N 46 96V C19 H13 SING N N 47 96V C19 H14 SING N N 48 96V C20 H15 SING N N 49 96V C21 H16 SING N N 50 96V C21 H17 SING N N 51 96V C22 H18 SING N N 52 96V C22 H19 SING N N 53 96V C24 H20 SING N N 54 96V C24 H21 SING N N 55 96V C25 H22 SING N N 56 96V C25 H23 SING N N 57 96V C26 H24 SING N N 58 96V C27 H25 SING N N 59 96V C27 H26 SING N N 60 96V C27 H27 SING N N 61 96V C29 H28 SING N N 62 96V C30 H29 SING N N 63 96V C31 H30 SING N N 64 96V C32 H31 SING N N 65 96V C33 H32 SING N N 66 96V N11 H12 SING N N 67 # # 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 96V SMILES ACDLabs 12.01 "c12C(=CN(C(c1nc(c2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C" 96V InChI InChI 1.03 "InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1" 96V InChIKey InChI 1.03 WFCPQMAYBTUYAR-IBGZPJMESA-N 96V SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4" 96V SMILES CACTVS 3.385 "C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4" 96V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@H](C)c4ccccc4)CC=C" 96V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)C(C)c4ccccc4)CC=C" # # 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 96V "SYSTEMATIC NAME" ACDLabs 12.01 "N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide" 96V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N},2-dimethyl-7-oxidanylidene-~{N}-[1-[(1~{S})-1-phenylethyl]piperidin-4-yl]-6-prop-2-enyl-1~{H}-pyrrolo[2,3-c]pyridine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96V "Create component" 2017-04-04 RCSB 96V "Initial release" 2017-06-14 RCSB 96V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 96V _pdbx_chem_comp_synonyms.name "6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##