data_4HJ # _chem_comp.id 4HJ _chem_comp.name "O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C21 H32 N3 O11 P S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-08 _chem_comp.pdbx_modified_date 2015-09-18 _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 565.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2N6Z _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 4HJ N N N 0 1 N N N 28.674 -8.252 -10.655 -8.272 3.332 1.336 N 4HJ 1 4HJ CA CA C 0 1 N N S 28.648 -6.858 -10.357 -7.059 3.849 0.688 CA 4HJ 2 4HJ CAA CAA C 0 1 Y N N 30.278 -8.728 -7.169 11.749 2.218 -0.671 CAA 4HJ 3 4HJ C C C 0 1 N N N 27.982 -6.095 -11.487 -7.353 5.189 0.066 C 4HJ 4 4HJ O O O 0 1 N N N 27.669 -4.919 -11.353 -8.495 5.507 -0.172 O 4HJ 5 4HJ CB CB C 0 1 N N N 30.030 -6.349 -10.110 -6.605 2.871 -0.398 CB 4HJ 6 4HJ OG OG O 0 1 N N N 30.854 -6.629 -11.208 -6.214 1.636 0.206 OG 4HJ 7 4HJ CZ1 CZ1 C 0 1 Y N N 31.314 -9.413 -6.570 11.388 2.167 0.661 CZ1 4HJ 8 4HJ CZ2 CZ2 C 0 1 Y N N 30.194 -7.355 -7.052 10.879 1.767 -1.650 CZ2 4HJ 9 4HJ OZ OZ O 0 1 N N N 33.306 -9.391 -5.222 9.794 1.613 2.336 OZ 4HJ 10 4HJ CJ CJ C 0 1 N N N 32.318 -3.744 -10.738 -4.591 -1.998 -0.076 CJ 4HJ 11 4HJ CK CK C 0 1 N N N 33.016 -2.688 -9.810 -4.275 -2.881 1.133 CK 4HJ 12 4HJ CL1 CL1 C 0 1 N N N 33.784 -3.416 -8.707 -3.327 -2.136 2.075 CL1 4HJ 13 4HJ CL2 CL2 C 0 1 N N N 31.902 -1.883 -9.140 -5.572 -3.214 1.873 CL2 4HJ 14 4HJ CM CM C 0 1 N N N 34.986 -2.322 -11.683 -2.410 -3.843 -0.188 CM 4HJ 15 4HJ OM OM O 0 1 N N N 34.607 -0.831 -9.827 -4.544 -4.934 -0.113 OM 4HJ 16 4HJ NN NN N 0 1 N N N 35.139 -3.633 -11.851 -1.306 -3.322 0.383 NN 4HJ 17 4HJ ON ON O 0 1 N N N 35.660 -1.521 -12.319 -2.437 -4.043 -1.384 ON 4HJ 18 4HJ P P P 0 1 N N N 32.354 -6.210 -11.090 -5.680 0.376 -0.641 P 4HJ 19 4HJ O1P O1P O 0 1 N N N 32.834 -5.808 -12.436 -4.534 0.794 -1.479 O1P 4HJ 20 4HJ O2P O2P O 0 1 N N N 33.121 -7.370 -10.580 -6.862 -0.175 -1.586 O2P 4HJ 21 4HJ O3P O3P O 0 1 N N N 32.457 -5.065 -10.170 -5.211 -0.789 0.366 O3P 4HJ 22 4HJ CX CX C 0 1 Y N N 32.196 -7.292 -5.707 9.267 1.205 0.040 CX 4HJ 23 4HJ CL3 CL3 C 0 1 N N R 33.920 -1.721 -10.676 -3.611 -4.175 0.659 CL3 4HJ 24 4HJ CO CO C 0 1 N N N 36.084 -4.496 -11.094 -0.178 -2.902 -0.452 CO 4HJ 25 4HJ CP CP C 0 1 N N N 35.863 -5.972 -11.416 0.938 -2.352 0.438 CP 4HJ 26 4HJ CQ CQ C 0 1 N N N 36.578 -6.936 -10.483 2.098 -1.919 -0.422 CQ 4HJ 27 4HJ CS CS C 0 1 N N N 35.900 -6.667 -8.137 4.330 -0.978 -0.686 CS 4HJ 28 4HJ CT CT C 0 1 N N N 34.647 -6.932 -7.310 5.447 -0.428 0.204 CT 4HJ 29 4HJ CV CV C 0 1 N N N 33.192 -6.466 -4.920 7.946 0.666 0.417 CV 4HJ 30 4HJ CY1 CY1 C 0 1 Y N N 32.287 -8.710 -5.825 10.150 1.663 1.028 CY1 4HJ 31 4HJ CY2 CY2 C 0 1 Y N N 31.148 -6.642 -6.334 9.644 1.262 -1.304 CY2 4HJ 32 4HJ NR NR N 0 1 N N N 35.885 -7.336 -9.429 3.203 -1.399 0.149 NR 4HJ 33 4HJ OR OR O 0 1 N N N 37.725 -7.324 -10.716 2.038 -2.039 -1.627 OR 4HJ 34 4HJ OW OW O 0 1 N N N 32.921 -5.975 -3.793 7.621 0.617 1.589 OW 4HJ 35 4HJ SU SU S 0 1 N N N 34.790 -6.186 -5.649 6.840 0.092 -0.828 SU 4HJ 36 4HJ H H H 0 1 N N N 29.114 -8.746 -9.905 -9.019 3.221 0.668 H 4HJ 37 4HJ H1 H1 H 0 1 N Y N 27.738 -8.586 -10.769 -8.084 2.465 1.816 H1 4HJ 38 4HJ HA HA H 0 1 N N N 28.055 -6.696 -9.445 -6.269 3.959 1.431 HA 4HJ 39 4HJ HAA HAA H 0 1 N N N 29.530 -9.267 -7.731 12.713 2.616 -0.951 HAA 4HJ 40 4HJ HB3 HB3 H 0 1 N N N 30.442 -6.836 -9.214 -7.426 2.692 -1.092 HB3 4HJ 41 4HJ HB2 HB2 H 0 1 N N N 29.993 -5.261 -9.952 -5.758 3.295 -0.938 HB2 4HJ 42 4HJ HZ1 HZ1 H 0 1 N N N 31.382 -10.486 -6.670 12.072 2.521 1.419 HZ1 4HJ 43 4HJ HZ2 HZ2 H 0 1 N N N 29.378 -6.828 -7.524 11.170 1.811 -2.689 HZ2 4HJ 44 4HJ HZ HZ H 0 1 N N N 33.870 -8.778 -4.765 9.342 2.407 2.651 HZ 4HJ 45 4HJ HJ2 HJ2 H 0 1 N N N 32.788 -3.723 -11.732 -3.667 -1.760 -0.604 HJ2 4HJ 46 4HJ HJ3 HJ3 H 0 1 N N N 31.250 -3.498 -10.832 -5.266 -2.528 -0.747 HJ3 4HJ 47 4HJ HL12 HL12 H 0 0 N N N 34.275 -2.680 -8.054 -3.835 -1.264 2.486 HL12 4HJ 48 4HJ HL11 HL11 H 0 0 N N N 33.085 -4.024 -8.114 -3.027 -2.799 2.887 HL11 4HJ 49 4HJ HL13 HL13 H 0 0 N N N 34.545 -4.069 -9.160 -2.444 -1.816 1.522 HL13 4HJ 50 4HJ HL22 HL22 H 0 0 N N N 32.345 -1.126 -8.476 -6.292 -3.636 1.173 HL22 4HJ 51 4HJ HL21 HL21 H 0 0 N N N 31.295 -1.385 -9.911 -5.364 -3.938 2.661 HL21 4HJ 52 4HJ HL23 HL23 H 0 0 N N N 31.264 -2.559 -8.551 -5.983 -2.306 2.314 HL23 4HJ 53 4HJ HM HM H 0 1 N N N 35.413 -0.552 -10.245 -4.868 -4.475 -0.900 HM 4HJ 54 4HJ HN HN H 0 1 N N N 34.571 -4.075 -12.545 -1.258 -3.226 1.347 HN 4HJ 55 4HJ H4 H4 H 0 1 N N N 33.772 -7.627 -11.222 -7.647 -0.468 -1.103 H4 4HJ 56 4HJ HL3 HL3 H 0 1 N N N 33.225 -1.131 -11.292 -3.295 -4.759 1.524 HL3 4HJ 57 4HJ HO2 HO2 H 0 1 N N N 37.115 -4.221 -11.362 0.195 -3.757 -1.016 HO2 4HJ 58 4HJ HO3 HO3 H 0 1 N N N 35.931 -4.337 -10.016 -0.507 -2.126 -1.144 HO3 4HJ 59 4HJ HP2 HP2 H 0 1 N N N 34.784 -6.178 -11.361 0.565 -1.497 1.002 HP2 4HJ 60 4HJ HP3 HP3 H 0 1 N N N 36.220 -6.157 -12.440 1.268 -3.127 1.129 HP3 4HJ 61 4HJ HS2 HS2 H 0 1 N N N 36.774 -7.020 -7.570 4.001 -0.202 -1.377 HS2 4HJ 62 4HJ HS3 HS3 H 0 1 N N N 35.985 -5.583 -8.305 4.703 -1.833 -1.250 HS3 4HJ 63 4HJ HT3 HT3 H 0 1 N N N 33.777 -6.499 -7.825 5.074 0.427 0.768 HT3 4HJ 64 4HJ HT2 HT2 H 0 1 N N N 34.508 -8.018 -7.206 5.776 -1.203 0.895 HT2 4HJ 65 4HJ HY2 HY2 H 0 1 N N N 31.070 -5.567 -6.265 8.969 0.912 -2.070 HY2 4HJ 66 4HJ HR HR H 0 1 N N N 35.314 -8.151 -9.527 3.251 -1.303 1.113 HR 4HJ 67 4HJ OXT OXT O 0 1 N Y N ? ? ? -6.348 6.030 -0.224 OXT 4HJ 68 4HJ HXT HXT H 0 1 N Y N ? ? ? -6.587 6.878 -0.623 HXT 4HJ 69 # 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 4HJ O1P P DOUB N N 1 4HJ ON CM DOUB N N 2 4HJ NN CM SING N N 3 4HJ NN CO SING N N 4 4HJ CM CL3 SING N N 5 4HJ C O DOUB N N 6 4HJ C CA SING N N 7 4HJ CP CO SING N N 8 4HJ CP CQ SING N N 9 4HJ OG P SING N N 10 4HJ OG CB SING N N 11 4HJ P O2P SING N N 12 4HJ P O3P SING N N 13 4HJ CJ O3P SING N N 14 4HJ CJ CK SING N N 15 4HJ OR CQ DOUB N N 16 4HJ CL3 OM SING N N 17 4HJ CL3 CK SING N N 18 4HJ N CA SING N N 19 4HJ CQ NR SING N N 20 4HJ CA CB SING N N 21 4HJ CK CL2 SING N N 22 4HJ CK CL1 SING N N 23 4HJ NR CS SING N N 24 4HJ CS CT SING N N 25 4HJ CT SU SING N N 26 4HJ CAA CZ2 DOUB Y N 27 4HJ CAA CZ1 SING Y N 28 4HJ CZ2 CY2 SING Y N 29 4HJ CZ1 CY1 DOUB Y N 30 4HJ CY2 CX DOUB Y N 31 4HJ CY1 CX SING Y N 32 4HJ CY1 OZ SING N N 33 4HJ CX CV SING N N 34 4HJ SU CV SING N N 35 4HJ CV OW DOUB N N 36 4HJ N H SING N N 37 4HJ N H1 SING N N 38 4HJ CA HA SING N N 39 4HJ CAA HAA SING N N 40 4HJ CB HB3 SING N N 41 4HJ CB HB2 SING N N 42 4HJ CZ1 HZ1 SING N N 43 4HJ CZ2 HZ2 SING N N 44 4HJ OZ HZ SING N N 45 4HJ CJ HJ2 SING N N 46 4HJ CJ HJ3 SING N N 47 4HJ CL1 HL12 SING N N 48 4HJ CL1 HL11 SING N N 49 4HJ CL1 HL13 SING N N 50 4HJ CL2 HL22 SING N N 51 4HJ CL2 HL21 SING N N 52 4HJ CL2 HL23 SING N N 53 4HJ OM HM SING N N 54 4HJ NN HN SING N N 55 4HJ O2P H4 SING N N 56 4HJ CL3 HL3 SING N N 57 4HJ CO HO2 SING N N 58 4HJ CO HO3 SING N N 59 4HJ CP HP2 SING N N 60 4HJ CP HP3 SING N N 61 4HJ CS HS2 SING N N 62 4HJ CS HS3 SING N N 63 4HJ CT HT3 SING N N 64 4HJ CT HT2 SING N N 65 4HJ CY2 HY2 SING N N 66 4HJ NR HR SING N N 67 4HJ C OXT SING N N 68 4HJ OXT HXT SING N N 69 # 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 4HJ SMILES ACDLabs 12.01 "NC(COP(O)(OCC(C)(C)C(C(NCCC(NCCSC(c1c(cccc1)O)=O)=O)=O)O)=O)C(=O)O" 4HJ InChI InChI 1.03 "InChI=1S/C21H32N3O11PS/c1-21(2,12-35-36(32,33)34-11-14(22)19(29)30)17(27)18(28)24-8-7-16(26)23-9-10-37-20(31)13-5-3-4-6-15(13)25/h3-6,14,17,25,27H,7-12,22H2,1-2H3,(H,23,26)(H,24,28)(H,29,30)(H,32,33)/t14-,17-/m0/s1" 4HJ InChIKey InChI 1.03 BMLYEIIYGCXYAM-YOEHRIQHSA-N 4HJ SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O" 4HJ SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O" 4HJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O" 4HJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)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 4HJ "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine" 4HJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[[(3R)-4-[[3-[2-(2-hydroxyphenyl)carbonylsulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanyl-phosphoryl]oxy-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4HJ "Create component" 2015-09-08 RCSB 4HJ "Other modification" 2015-09-14 RCSB 4HJ "Initial release" 2015-09-23 RCSB #