data_7J1 # _chem_comp.id 7J1 _chem_comp.name "(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-01-06 _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 554.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7J1 _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 5TS0 _chem_comp.pdbx_subcomponent_list "HCI ASM 7C9 7CD" _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 7J1 C32 C24 C 0 1 N N N 101.696 -54.875 188.554 -3.834 0.653 0.345 C1 HCI 1 7J1 O41 O5 O 0 1 N N N 100.952 -53.976 188.234 -3.379 1.098 1.377 O1 HCI 2 7J1 C33 C25 C 0 1 N N N 102.877 -54.547 189.432 -5.026 1.312 -0.299 C2 HCI 3 7J1 C34 C26 C 0 1 N N N 102.480 -53.611 190.593 -5.464 2.510 0.545 C3 HCI 4 7J1 C35 C27 C 0 1 Y N N 103.655 -52.934 191.187 -6.657 3.169 -0.098 "C1'" HCI 5 7J1 C36 C28 C 0 1 Y N N 104.014 -53.169 192.503 -7.935 2.762 0.235 "C2'" HCI 6 7J1 C37 C29 C 0 1 Y N N 105.130 -52.545 193.040 -9.029 3.366 -0.356 "C3'" HCI 7 7J1 C38 C30 C 0 1 Y N N 105.919 -51.682 192.281 -8.845 4.378 -1.279 "C4'" HCI 8 7J1 C39 C31 C 0 1 Y N N 105.571 -51.451 190.963 -7.567 4.786 -1.612 "C5'" HCI 9 7J1 C40 C32 C 0 1 Y N N 104.453 -52.073 190.426 -6.473 4.185 -1.018 "C6'" HCI 10 7J1 N31 N4 N 0 1 N N N 101.449 -56.179 188.128 -3.269 -0.427 -0.230 N ASM 11 7J1 C22 C22 C 0 1 N N S 100.318 -56.538 187.318 -2.047 -1.004 0.337 CA ASM 12 7J1 C23 C23 C 0 1 N N N 100.349 -58.012 186.856 -1.915 -2.461 -0.112 CB ASM 13 7J1 C24 C15 C 0 1 N N N 101.398 -58.274 185.837 -3.036 -3.273 0.482 CG ASM 14 7J1 O30 O4 O 0 1 N N N 101.599 -57.492 184.918 -3.801 -2.765 1.267 OD1 ASM 15 7J1 N25 N3 N 0 1 Y N N 102.182 -59.412 185.923 -3.187 -4.568 0.137 ND2 ASM 16 7J1 C29 C14 C 0 1 Y N N 102.140 -60.468 186.912 -4.161 -5.412 0.603 CE1 ASM 17 7J1 C28 C1 C 0 1 Y N N 103.409 -61.336 186.683 -3.981 -6.616 0.029 CH1 ASM 18 7J1 C26 C11 C 0 1 Y N N 103.224 -59.652 184.908 -2.395 -5.259 -0.743 CE2 ASM 19 7J1 C27 C13 C 0 1 Y N N 104.085 -60.833 185.413 -2.859 -6.520 -0.822 CH2 ASM 20 7J1 C02 C16 C 0 1 N N N 99.138 -56.506 188.255 -0.853 -0.220 -0.142 C ASM 21 7J1 O01 O2 O 0 1 N N N 99.279 -56.628 189.460 -1.007 0.727 -0.884 O ASM 22 7J1 O20 O1 O 0 1 N N N 96.026 -54.262 189.360 2.102 0.959 2.011 O20 7C9 23 7J1 N03 N1 N 0 1 N N N 97.918 -56.331 187.739 0.387 -0.572 0.253 N03 7C9 24 7J1 C04 C17 C 0 1 N N S 96.773 -56.280 188.509 1.548 0.191 -0.213 C04 7C9 25 7J1 C05 C18 C 0 1 N N N 95.865 -57.378 188.027 2.773 -0.687 -0.174 C05 7C9 26 7J1 O18 O3 O 0 1 N N N 95.617 -57.493 186.811 2.684 -1.835 0.205 O18 7C9 27 7J1 C19 C4 C 0 1 N N N 96.102 -54.950 188.172 1.760 1.403 0.696 C19 7C9 28 7J1 C21 C5 C 0 1 N N N 94.714 -53.951 189.722 2.323 2.019 2.943 C21 7C9 29 7J1 C11 C7 C 0 1 Y N N 95.597 -63.039 190.779 8.564 1.173 -1.928 C11 7CD 30 7J1 C10 C9 C 0 1 Y N N 94.558 -62.265 191.194 7.904 0.302 -2.740 C10 7CD 31 7J1 C12 C8 C 0 1 Y N N 96.348 -62.657 189.645 8.128 1.355 -0.604 C12 7CD 32 7J1 C14 C10 C 0 1 Y N N 96.812 -61.163 187.819 6.571 0.808 1.189 C14 7CD 33 7J1 C13 C3 C 0 1 Y N N 96.016 -61.482 188.949 7.007 0.626 -0.135 C13 7CD 34 7J1 C15 C2 C 0 1 Y N N 97.856 -61.962 187.416 7.231 1.679 2.000 C15 7CD 35 7J1 N06 N2 N 0 1 N N N 95.367 -58.237 188.957 3.966 -0.195 -0.561 N06 7CD 36 7J1 C07 C19 C 0 1 N N N 94.492 -59.371 188.662 5.157 -1.048 -0.524 C07 7CD 37 7J1 C08 C20 C 0 1 Y N N 94.899 -60.667 189.385 6.352 -0.264 -1.003 C08 7CD 38 7J1 C09 C21 C 0 1 Y N N 94.203 -61.083 190.502 6.798 -0.410 -2.281 C09 7CD 39 7J1 C16 C12 C 0 1 Y N N 98.174 -63.145 188.127 8.333 2.396 1.539 C16 7CD 40 7J1 C17 C6 C 0 1 Y N N 97.432 -63.487 189.221 8.783 2.246 0.263 C17 7CD 41 7J1 H26 H26 H 0 1 N N N 103.282 -55.481 189.849 -4.758 1.651 -1.299 H21 HCI 42 7J1 H27 H27 H 0 1 N N N 103.648 -54.053 188.823 -5.845 0.596 -0.365 H22 HCI 43 7J1 H28 H28 H 0 1 N N N 101.785 -52.848 190.212 -5.733 2.171 1.546 H31 HCI 44 7J1 H29 H29 H 0 1 N N N 101.981 -54.205 191.373 -4.646 3.227 0.612 H32 HCI 45 7J1 H30 H30 H 0 1 N N N 103.425 -53.839 193.112 -8.079 1.971 0.956 "H2'" HCI 46 7J1 H31 H31 H 0 1 N N N 105.394 -52.732 194.070 -10.028 3.047 -0.096 "H3'" HCI 47 7J1 H32 H32 H 0 1 N N N 106.785 -51.203 192.714 -9.700 4.850 -1.741 "H4'" HCI 48 7J1 H33 H33 H 0 1 N N N 106.168 -50.788 190.353 -7.423 5.576 -2.334 "H5'" HCI 49 7J1 H34 H34 H 0 1 N N N 104.192 -51.888 189.394 -5.475 4.504 -1.278 "H6'" HCI 50 7J1 H25 H25 H 0 1 N N N 102.089 -56.898 188.399 -3.672 -0.823 -1.019 H ASM 51 7J1 H22 H22 H 0 1 N N N 100.175 -55.860 186.464 -2.096 -0.962 1.425 HA ASM 52 7J1 H23 H23 H 0 1 N N N 99.369 -58.266 186.425 -1.966 -2.512 -1.200 HB2 ASM 53 7J1 H24 H24 H 0 1 N N N 100.541 -58.651 187.731 -0.959 -2.860 0.226 HB3 ASM 54 7J1 H15 H15 H 0 1 N N N 101.378 -60.622 187.661 -4.937 -5.156 1.309 HE1 ASM 55 7J1 H1 H1 H 0 1 N N N 103.749 -62.147 187.309 -4.585 -7.497 0.191 HH1 ASM 56 7J1 H12 H12 H 0 1 N N N 103.360 -59.106 183.986 -1.544 -4.862 -1.276 HE2 ASM 57 7J1 H14 H14 H 0 1 N N N 104.984 -61.223 184.958 -2.451 -7.312 -1.432 HH2 ASM 58 7J1 H16 H16 H 0 1 N N N 97.830 -56.232 186.748 0.510 -1.329 0.847 H5 7C9 59 7J1 H17 H17 H 0 1 N N N 96.967 -56.363 189.589 1.375 0.528 -1.234 H6 7C9 60 7J1 H3 H3 H 0 1 N N N 96.705 -54.390 187.442 0.843 1.991 0.738 H13 7C9 61 7J1 H4 H4 H 0 1 N N N 95.096 -55.121 187.762 2.568 2.018 0.299 H14 7C9 62 7J1 H5 H5 H 0 1 N N N 94.716 -53.403 190.676 3.142 2.646 2.593 H15 7C9 63 7J1 H6 H6 H 0 1 N N N 94.257 -53.325 188.941 1.418 2.619 3.032 H16 7C9 64 7J1 H7 H7 H 0 1 N N N 94.135 -54.879 189.834 2.578 1.599 3.917 H17 7C9 65 7J1 H9 H9 H 0 1 N N N 95.847 -63.943 191.315 9.419 1.719 -2.298 H1 7CD 66 7J1 H10 H10 H 0 1 N N N 93.994 -62.558 192.067 8.243 0.161 -3.756 H2 7CD 67 7J1 H11 H11 H 0 1 N N N 96.592 -60.266 187.259 5.718 0.260 1.560 H3 7CD 68 7J1 H2 H2 H 0 1 N N N 98.439 -61.685 186.550 6.894 1.817 3.017 H4 7CD 69 7J1 H18 H18 H 0 1 N N N 95.618 -58.082 189.913 4.037 0.724 -0.864 H7 7CD 70 7J1 H19 H19 H 0 1 N N N 93.468 -59.109 188.967 5.330 -1.385 0.498 H8 7CD 71 7J1 H20 H20 H 0 1 N N N 94.515 -59.555 187.578 5.006 -1.911 -1.171 H9 7CD 72 7J1 H21 H21 H 0 1 N N N 93.370 -60.494 190.855 6.293 -1.095 -2.946 H10 7CD 73 7J1 H13 H13 H 0 1 N N N 98.995 -63.770 187.807 8.839 3.081 2.204 H11 7CD 74 7J1 H8 H8 H 0 1 N N N 97.665 -64.388 189.768 9.639 2.807 -0.080 H12 7CD 75 # 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 7J1 C26 C27 DOUB Y N 1 7J1 C26 N25 SING Y N 2 7J1 O30 C24 DOUB N N 3 7J1 C27 C28 SING Y N 4 7J1 C24 N25 SING N N 5 7J1 C24 C23 SING N N 6 7J1 N25 C29 SING Y N 7 7J1 C28 C29 DOUB Y N 8 7J1 O18 C05 DOUB N N 9 7J1 C23 C22 SING N N 10 7J1 C22 N31 SING N N 11 7J1 C22 C02 SING N N 12 7J1 C15 C14 DOUB Y N 13 7J1 C15 C16 SING Y N 14 7J1 N03 C02 SING N N 15 7J1 N03 C04 SING N N 16 7J1 C14 C13 SING Y N 17 7J1 C05 C04 SING N N 18 7J1 C05 N06 SING N N 19 7J1 C16 C17 DOUB Y N 20 7J1 N31 C32 SING N N 21 7J1 C19 C04 SING N N 22 7J1 C19 O20 SING N N 23 7J1 O41 C32 DOUB N N 24 7J1 C02 O01 DOUB N N 25 7J1 C32 C33 SING N N 26 7J1 C07 N06 SING N N 27 7J1 C07 C08 SING N N 28 7J1 C13 C08 DOUB Y N 29 7J1 C13 C12 SING Y N 30 7J1 C17 C12 SING Y N 31 7J1 O20 C21 SING N N 32 7J1 C08 C09 SING Y N 33 7J1 C33 C34 SING N N 34 7J1 C12 C11 DOUB Y N 35 7J1 C40 C39 DOUB Y N 36 7J1 C40 C35 SING Y N 37 7J1 C09 C10 DOUB Y N 38 7J1 C34 C35 SING N N 39 7J1 C11 C10 SING Y N 40 7J1 C39 C38 SING Y N 41 7J1 C35 C36 DOUB Y N 42 7J1 C38 C37 DOUB Y N 43 7J1 C36 C37 SING Y N 44 7J1 C28 H1 SING N N 45 7J1 C15 H2 SING N N 46 7J1 C19 H3 SING N N 47 7J1 C19 H4 SING N N 48 7J1 C21 H5 SING N N 49 7J1 C21 H6 SING N N 50 7J1 C21 H7 SING N N 51 7J1 C17 H8 SING N N 52 7J1 C11 H9 SING N N 53 7J1 C10 H10 SING N N 54 7J1 C14 H11 SING N N 55 7J1 C26 H12 SING N N 56 7J1 C16 H13 SING N N 57 7J1 C27 H14 SING N N 58 7J1 C29 H15 SING N N 59 7J1 N03 H16 SING N N 60 7J1 C04 H17 SING N N 61 7J1 N06 H18 SING N N 62 7J1 C07 H19 SING N N 63 7J1 C07 H20 SING N N 64 7J1 C09 H21 SING N N 65 7J1 C22 H22 SING N N 66 7J1 C23 H23 SING N N 67 7J1 C23 H24 SING N N 68 7J1 N31 H25 SING N N 69 7J1 C33 H26 SING N N 70 7J1 C33 H27 SING N N 71 7J1 C34 H28 SING N N 72 7J1 C34 H29 SING N N 73 7J1 C36 H30 SING N N 74 7J1 C37 H31 SING N N 75 7J1 C38 H32 SING N N 76 7J1 C39 H33 SING N N 77 7J1 C40 H34 SING N N 78 # 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 7J1 SMILES ACDLabs 12.01 "C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O" 7J1 InChI InChI 1.03 "InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1" 7J1 InChIKey InChI 1.03 MQUOXGJRURBMAU-NSOVKSMOSA-N 7J1 SMILES_CANONICAL CACTVS 3.385 "COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34" 7J1 SMILES CACTVS 3.385 "COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34" 7J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4" 7J1 SMILES "OpenEye OEToolkits" 2.0.6 "COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4" # 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 7J1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)" 7J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-pyrrol-1-yl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7J1 "Create component" 2016-10-31 RCSB 7J1 "Modify subcomponent list" 2016-11-01 RCSB 7J1 "Initial release" 2017-01-11 RCSB #