data_7P0 # _chem_comp.id 7P0 _chem_comp.name "N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H24 Cl N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-26 _chem_comp.pdbx_modified_date 2015-02-06 _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 557.988 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4CRB _chem_comp.pdbx_subcomponent_list "7DM PHE BXR" _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 7P0 C20 C20 C 0 1 N N N 26.200 9.537 55.011 -2.642 0.380 -0.234 C25 7DM 1 7P0 O22 O22 O 0 1 N N N 25.357 9.908 55.824 -2.752 1.254 -1.072 O26 7DM 2 7P0 C21 C21 C 0 1 Y N N 27.174 8.473 55.367 -3.816 -0.435 0.140 C27 7DM 3 7P0 C23 C23 C 0 1 Y N N 28.386 8.375 54.705 -3.689 -1.443 1.106 C28 7DM 4 7P0 C24 C24 C 0 1 Y N N 29.270 7.379 55.066 -4.763 -2.205 1.462 C29 7DM 5 7P0 C27 C27 C 0 1 Y N N 28.945 6.494 56.084 -6.004 -1.988 0.866 C30 7DM 6 7P0 C26 C26 C 0 1 Y N N 27.743 6.593 56.740 -6.146 -0.975 -0.101 C31 7DM 7 7P0 C25 C25 C 0 1 Y N N 26.857 7.588 56.381 -5.048 -0.198 -0.463 C32 7DM 8 7P0 C31 C31 C 0 1 N N N 27.461 5.635 57.818 -7.465 -0.757 -0.713 C33 7DM 9 7P0 C30 C30 C 0 1 N N N 28.319 4.672 58.180 -8.500 -1.561 -0.327 C34 7DM 10 7P0 C29 C29 C 0 1 N N N 29.609 4.556 57.478 -8.297 -2.551 0.647 C35 7DM 11 7P0 O32 O32 O 0 1 N N N 30.406 3.678 57.801 -9.236 -3.251 0.986 O36 7DM 12 7P0 N28 N28 N 0 1 N N N 29.840 5.480 56.471 -7.096 -2.751 1.216 N37 7DM 13 7P0 O40 O40 O 0 1 N N N 26.258 5.778 58.440 -7.646 0.205 -1.647 O38 7DM 14 7P0 N19 N19 N 0 1 N N N 26.340 10.095 53.754 -1.452 0.158 0.358 N PHE 15 7P0 C17 C17 C 0 1 N N S 25.606 11.279 53.379 -0.288 0.967 -0.013 CA PHE 16 7P0 C16 C16 C 0 1 N N N 24.857 10.883 52.129 0.973 0.192 0.272 C PHE 17 7P0 O39 O39 O 0 1 N N N 25.239 10.002 51.377 0.906 -0.925 0.739 O PHE 18 7P0 C18 C18 C 0 1 N N N 26.566 12.395 53.001 -0.286 2.262 0.802 CB PHE 19 7P0 C33 C33 C 0 1 Y N N 27.582 12.714 54.059 -1.485 3.093 0.425 CG PHE 20 7P0 C34 C34 C 0 1 Y N N 27.184 13.218 55.281 -2.677 2.937 1.109 CD1 PHE 21 7P0 C38 C38 C 0 1 Y N N 28.921 12.515 53.812 -1.393 4.016 -0.600 CD2 PHE 22 7P0 C35 C35 C 0 1 Y N N 28.110 13.521 56.253 -3.777 3.700 0.764 CE1 PHE 23 7P0 C37 C37 C 0 1 Y N N 29.853 12.810 54.786 -2.493 4.779 -0.945 CE2 PHE 24 7P0 C36 C36 C 0 1 Y N N 29.449 13.314 56.004 -3.685 4.619 -0.264 CZ PHE 25 7P0 C1 C1 C 0 1 Y N N 18.660 11.217 48.985 7.530 -1.551 -0.490 C1 BXR 26 7P0 C2 C2 C 0 1 Y N N 18.870 11.394 47.623 8.195 -1.365 0.707 C2 BXR 27 7P0 C3 C3 C 0 1 Y N N 20.079 11.894 47.184 7.703 -0.470 1.641 C3 BXR 28 7P0 C4 C4 C 0 1 Y N N 21.063 12.214 48.102 6.545 0.241 1.378 C4 BXR 29 7P0 C5 C5 C 0 1 Y N N 20.872 12.050 49.464 5.878 0.059 0.183 C5 BXR 30 7P0 C6 C6 C 0 1 Y N N 19.654 11.546 49.897 6.369 -0.839 -0.756 C6 BXR 31 7P0 CL7 CL7 CL 0 0 N N N 20.365 12.135 45.471 8.540 -0.240 3.144 CL7 BXR 32 7P0 N8 N8 N 0 1 Y N N 19.402 11.372 51.276 5.693 -1.025 -1.970 N8 BXR 33 7P0 C9 C9 C 0 1 Y N N 19.917 10.429 52.124 6.036 -1.853 -2.981 C9 BXR 34 7P0 N10 N10 N 0 1 Y N N 19.375 10.576 53.320 5.135 -1.715 -3.918 N10 BXR 35 7P0 N11 N11 N 0 1 Y N N 18.508 11.631 53.191 4.246 -0.857 -3.569 N11 BXR 36 7P0 N12 N12 N 0 1 Y N N 18.517 12.124 51.957 4.510 -0.395 -2.394 N12 BXR 37 7P0 C13 C13 C 0 1 N N N 21.977 12.432 50.406 4.617 0.833 -0.102 C13 BXR 38 7P0 C14 C14 C 0 1 N N N 22.847 11.263 50.797 3.401 -0.011 0.285 C14 BXR 39 7P0 N15 N15 N 0 1 N N N 23.703 11.605 51.914 2.175 0.742 0.008 N15 BXR 40 7P0 H23 H23 H 0 1 N N N 28.636 9.069 53.916 -2.731 -1.618 1.573 H28 7DM 41 7P0 H25 H25 H 0 1 N N N 25.911 7.676 56.895 -5.151 0.580 -1.204 H32 7DM 42 7P0 H24 H24 H 0 1 N N N 30.217 7.288 54.555 -4.651 -2.978 2.207 H29 7DM 43 7P0 H28 H28 H 0 1 N N N 30.710 5.421 55.982 -6.996 -3.446 1.885 H37 7DM 44 7P0 H30 H30 H 0 1 N N N 28.068 3.988 58.977 -9.478 -1.428 -0.764 H34 7DM 45 7P0 H40 H40 H 0 1 N N N 26.170 5.117 59.117 -8.551 0.262 -1.983 H38 7DM 46 7P0 H19 H19 H 0 1 N N N 26.960 9.671 53.094 -1.366 -0.537 1.029 H PHE 47 7P0 H17 H17 H 0 1 N N N 24.914 11.606 54.169 -0.335 1.206 -1.076 HA PHE 48 7P0 H181 H181 H 0 0 N N N 27.101 12.096 52.087 -0.329 2.023 1.864 HB2 PHE 49 7P0 H182 H182 H 0 0 N N N 25.978 13.303 52.801 0.625 2.822 0.591 HB3 PHE 50 7P0 H34 H34 H 0 1 N N N 26.134 13.376 55.477 -2.748 2.219 1.912 HD1 PHE 51 7P0 H38 H38 H 0 1 N N N 29.242 12.128 52.856 -0.461 4.142 -1.130 HD2 PHE 52 7P0 H35 H35 H 0 1 N N N 27.789 13.918 57.205 -4.708 3.577 1.298 HE1 PHE 53 7P0 H37 H37 H 0 1 N N N 30.903 12.645 54.593 -2.420 5.501 -1.745 HE2 PHE 54 7P0 H36 H36 H 0 1 N N N 30.182 13.546 56.762 -4.545 5.215 -0.534 HZ PHE 55 7P0 H1 H1 H 0 1 N N N 17.718 10.821 49.336 7.917 -2.246 -1.220 H1 BXR 56 7P0 H2 H2 H 0 1 N N N 18.094 11.143 46.915 9.099 -1.919 0.914 H2 BXR 57 7P0 H4 H4 H 0 1 N N N 22.006 12.602 47.747 6.163 0.939 2.108 H4 BXR 58 7P0 H9 H9 H 0 1 N N N 20.651 9.683 51.858 6.895 -2.507 -3.010 H9 BXR 59 7P0 H131 H131 H 0 0 N N N 22.607 13.191 49.918 4.618 1.756 0.478 H13 BXR 60 7P0 H132 H132 H 0 0 N N N 21.530 12.857 51.317 4.570 1.072 -1.165 H13A BXR 61 7P0 H141 H141 H 0 0 N N N 22.205 10.416 51.081 3.400 -0.934 -0.295 H14 BXR 62 7P0 H142 H142 H 0 0 N N N 23.473 10.977 49.939 3.448 -0.250 1.347 H14A BXR 63 7P0 H15 H15 H 0 1 N N N 23.459 12.359 52.524 2.229 1.635 -0.366 HN15 BXR 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 7P0 C20 C21 SING N N 1 7P0 C20 O22 DOUB N N 2 7P0 C20 N19 SING N N 3 7P0 C21 C23 SING Y N 4 7P0 C21 C25 DOUB Y N 5 7P0 C23 C24 DOUB Y N 6 7P0 C24 C27 SING Y N 7 7P0 C25 C26 SING Y N 8 7P0 C26 C27 DOUB Y N 9 7P0 C26 C31 SING N N 10 7P0 C27 N28 SING N N 11 7P0 N28 C29 SING N N 12 7P0 C29 C30 SING N N 13 7P0 C29 O32 DOUB N N 14 7P0 C30 C31 DOUB N N 15 7P0 N19 C17 SING N N 16 7P0 C17 C16 SING N N 17 7P0 C17 C18 SING N N 18 7P0 C16 O39 DOUB N N 19 7P0 C16 N15 SING N N 20 7P0 C18 C33 SING N N 21 7P0 C33 C34 SING Y N 22 7P0 C33 C38 DOUB Y N 23 7P0 C34 C35 DOUB Y N 24 7P0 C38 C37 SING Y N 25 7P0 C35 C36 SING Y N 26 7P0 C37 C36 DOUB Y N 27 7P0 C1 C2 SING Y N 28 7P0 C1 C6 DOUB Y N 29 7P0 C2 C3 DOUB Y N 30 7P0 C3 C4 SING Y N 31 7P0 C3 CL7 SING N N 32 7P0 C4 C5 DOUB Y N 33 7P0 C5 C6 SING Y N 34 7P0 C5 C13 SING N N 35 7P0 C6 N8 SING N N 36 7P0 N8 C9 SING Y N 37 7P0 N8 N12 SING Y N 38 7P0 C9 N10 DOUB Y N 39 7P0 N10 N11 SING Y N 40 7P0 N11 N12 DOUB Y N 41 7P0 C13 C14 SING N N 42 7P0 C14 N15 SING N N 43 7P0 C31 O40 SING N N 44 7P0 N19 H19 SING N N 45 7P0 C23 H23 SING N N 46 7P0 C25 H25 SING N N 47 7P0 C24 H24 SING N N 48 7P0 N28 H28 SING N N 49 7P0 C30 H30 SING N N 50 7P0 C17 H17 SING N N 51 7P0 C18 H181 SING N N 52 7P0 C18 H182 SING N N 53 7P0 N15 H15 SING N N 54 7P0 C34 H34 SING N N 55 7P0 C38 H38 SING N N 56 7P0 C35 H35 SING N N 57 7P0 C37 H37 SING N N 58 7P0 C36 H36 SING N N 59 7P0 C1 H1 SING N N 60 7P0 C2 H2 SING N N 61 7P0 C4 H4 SING N N 62 7P0 C13 H131 SING N N 63 7P0 C13 H132 SING N N 64 7P0 C9 H9 SING N N 65 7P0 C14 H141 SING N N 66 7P0 C14 H142 SING N N 67 7P0 O40 H40 SING N N 68 # 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 7P0 SMILES ACDLabs 12.01 "O=C2Nc1ccc(cc1C(O)=C2)C(=O)NC(C(=O)NCCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5" 7P0 InChI InChI 1.03 "InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1" 7P0 InChIKey InChI 1.03 JAUUPTJHJIUVMZ-QHCPKHFHSA-N 7P0 SMILES_CANONICAL CACTVS 3.385 "OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5" 7P0 SMILES CACTVS 3.385 "OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5" 7P0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O" 7P0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O" # 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 7P0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide" 7P0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-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 7P0 "Create component" 2014-02-26 EBI 7P0 "Initial release" 2015-02-11 RCSB #