data_ACD
#
_chem_comp.id ACD
_chem_comp.name 'ARACHIDONIC ACID'
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula 'C20 H32 O2'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_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 304.467
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ACD
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1ADL
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
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.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_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
ACD C1 C1 C 0 1 N N N N N N -45.266 66.779 -6.119 1.652 0.496 -7.475 C1 ACD 1
ACD C2 C2 C 0 1 N N N N N N -45.814 68.027 -5.480 0.399 0.400 -6.643 C2 ACD 2
ACD C3 C3 C 0 1 N N N N N N -45.454 69.290 -6.232 0.480 -0.830 -5.738 C3 ACD 3
ACD C4 C4 C 0 1 N N N N N N -46.345 70.439 -5.798 -0.791 -0.928 -4.894 C4 ACD 4
ACD C5 C5 C 0 1 N N N N N N -46.031 71.683 -6.467 -0.711 -2.140 -4.003 C5 ACD 5
ACD C6 C6 C 0 1 N N N N N N -47.001 72.342 -7.213 -0.907 -2.019 -2.713 C6 ACD 6
ACD C7 C7 C 0 1 N N N N N N -48.343 71.800 -7.335 -1.375 -0.706 -2.142 C7 ACD 7
ACD C8 C8 C 0 1 N N N N N N -49.375 72.798 -7.134 -2.594 -0.935 -1.287 C8 ACD 8
ACD C9 C9 C 0 1 N N N N N N -50.505 72.826 -7.944 -2.621 -0.496 -0.053 C9 ACD 9
ACD C10 C10 C 0 1 N N N N N N -50.689 71.859 -9.016 -1.477 0.329 0.477 C10 ACD 10
ACD C11 C11 C 0 1 N N N N N N -51.868 72.130 -9.822 -2.012 1.613 1.057 C11 ACD 11
ACD C12 C12 C 0 1 N N N N N N -52.103 71.452 -11.018 -1.683 1.969 2.274 C12 ACD 12
ACD C13 C13 C 0 1 N N N N N N -51.180 70.444 -11.509 -0.644 1.185 3.034 C13 ACD 13
ACD C14 C14 C 0 1 N N N N N N -51.811 69.486 -12.407 0.417 2.123 3.546 C14 ACD 14
ACD C15 C15 C 0 1 N N N N N N -51.246 68.229 -12.623 0.745 2.110 4.814 C15 ACD 15
ACD C16 C16 C 0 1 N N N N N N -50.013 67.849 -11.960 0.186 1.049 5.727 C16 ACD 16
ACD C17 C17 C 0 1 N N N N N N -50.237 67.230 -10.585 1.332 0.359 6.469 C17 ACD 17
ACD C18 C18 C 0 1 N N N N N N -48.916 66.936 -9.897 0.765 -0.717 7.395 C18 ACD 18
ACD C19 C19 C 0 1 N N N N N N -48.122 68.209 -9.648 1.911 -1.408 8.137 C19 ACD 19
ACD C20 C20 C 0 1 N N N N N N -46.720 67.886 -9.195 1.343 -2.485 9.063 C20 ACD 20
ACD O1 O1 O 0 1 N N N N N N -44.087 66.764 -6.549 2.521 -0.334 -7.356 O1 ACD 21
ACD O2 O2 O 0 1 N N N N N N -46.024 65.787 -6.208 1.803 1.504 -8.348 O2 ACD 22
ACD H21 1H2 H 0 1 N N N N N N -46.917 67.949 -5.340 -0.466 0.311 -7.300 H21 ACD 23
ACD H22 2H2 H 0 1 N N N N N N -45.498 68.097 -4.412 0.300 1.295 -6.030 H22 ACD 24
ACD H31 1H3 H 0 1 N N N N N N -44.372 69.541 -6.126 1.346 -0.742 -5.082 H31 ACD 25
ACD H32 2H3 H 0 1 N N N N N N -45.482 69.137 -7.336 0.579 -1.726 -6.351 H32 ACD 26
ACD H41 1H4 H 0 1 N N N N N N -47.421 70.178 -5.927 -1.657 -1.016 -5.551 H41 ACD 27
ACD H42 2H4 H 0 1 N N N N N N -46.319 70.565 -4.690 -0.890 -0.032 -4.281 H42 ACD 28
ACD H5 H5 H 0 1 N N N N N N -45.028 72.139 -6.406 -0.492 -3.109 -4.427 H5 ACD 29
ACD H6 H6 H 0 1 N N N N N N -46.708 73.285 -7.703 -0.734 -2.861 -2.059 H6 ACD 30
ACD H71 1H7 H 0 1 N N N N N N -48.475 71.280 -8.312 -1.626 -0.024 -2.956 H71 ACD 31
ACD H72 2H7 H 0 1 N N N N N N -48.487 70.933 -6.648 -0.582 -0.270 -1.535 H72 ACD 32
ACD H8 H8 H 0 1 N N N N N N -49.298 73.559 -6.340 -3.446 -1.463 -1.690 H8 ACD 33
ACD H9 H9 H 0 1 N N N N N N -51.251 73.611 -7.737 -3.463 -0.725 0.583 H9 ACD 34
ACD H101 1H10 H 0 0 N N N N N N -49.776 71.790 -9.653 -0.787 0.557 -0.334 H101 ACD 35
ACD H102 2H10 H 0 0 N N N N N N -50.708 70.818 -8.616 -0.955 -0.229 1.252 H102 ACD 36
ACD H11 H11 H 0 1 N N N N N N -52.614 72.880 -9.513 -2.665 2.241 0.469 H11 ACD 37
ACD H12 H12 H 0 1 N N N N N N -53.018 71.712 -11.575 -2.157 2.824 2.734 H12 ACD 38
ACD H131 1H13 H 0 0 N N N N N N -50.292 70.917 -11.990 -0.189 0.448 2.371 H131 ACD 39
ACD H132 2H13 H 0 0 N N N N N N -50.672 69.923 -10.663 -1.116 0.676 3.874 H132 ACD 40
ACD H14 H14 H 0 1 N N N N N N -52.747 69.720 -12.940 0.907 2.806 2.868 H14 ACD 41
ACD H15 H15 H 0 1 N N N N N N -51.768 67.542 -13.310 1.417 2.860 5.206 H15 ACD 42
ACD H161 1H16 H 0 0 N N N N N N -49.407 67.171 -12.606 -0.359 0.314 5.137 H161 ACD 43
ACD H162 2H16 H 0 0 N N N N N N -49.313 68.715 -11.896 -0.488 1.510 6.449 H162 ACD 44
ACD H171 1H17 H 0 0 N N N N N N -50.897 67.866 -9.950 1.879 1.094 7.059 H171 ACD 45
ACD H172 2H17 H 0 0 N N N N N N -50.880 66.321 -10.643 2.007 -0.101 5.747 H172 ACD 46
ACD H181 1H18 H 0 0 N N N N N N -49.066 66.358 -8.955 0.218 -1.453 6.805 H181 ACD 47
ACD H182 2H18 H 0 0 N N N N N N -48.317 66.186 -10.465 0.090 -0.257 8.117 H182 ACD 48
ACD H191 1H19 H 0 0 N N N N N N -48.123 68.877 -10.540 2.457 -0.672 8.727 H191 ACD 49
ACD H192 2H19 H 0 0 N N N N N N -48.641 68.885 -8.930 2.585 -1.868 7.415 H192 ACD 50
ACD H201 1H20 H 0 0 N N N N N N -46.137 68.819 -9.012 2.160 -2.977 9.592 H201 ACD 51
ACD H202 2H20 H 0 0 N N N N N N -46.718 67.217 -8.302 0.668 -2.025 9.785 H202 ACD 52
ACD H203 3H20 H 0 0 N N N N N N -46.200 67.209 -9.912 0.797 -3.221 8.473 H203 ACD 53
ACD HO2 HO2 H 0 1 N N N N N N -45.678 64.999 -6.611 2.607 1.566 -8.881 HO2 ACD 54
#
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
ACD C1 C2 SING N N 1
ACD C1 O1 DOUB N N 2
ACD C1 O2 SING N N 3
ACD C2 C3 SING N N 4
ACD C2 H21 SING N N 5
ACD C2 H22 SING N N 6
ACD C3 C4 SING N N 7
ACD C3 H31 SING N N 8
ACD C3 H32 SING N N 9
ACD C4 C5 SING N N 10
ACD C4 H41 SING N N 11
ACD C4 H42 SING N N 12
ACD C5 C6 DOUB N Z 13
ACD C5 H5 SING N N 14
ACD C6 C7 SING N N 15
ACD C6 H6 SING N N 16
ACD C7 C8 SING N N 17
ACD C7 H71 SING N N 18
ACD C7 H72 SING N N 19
ACD C8 C9 DOUB N Z 20
ACD C8 H8 SING N N 21
ACD C9 C10 SING N N 22
ACD C9 H9 SING N N 23
ACD C10 C11 SING N N 24
ACD C10 H101 SING N N 25
ACD C10 H102 SING N N 26
ACD C11 C12 DOUB N Z 27
ACD C11 H11 SING N N 28
ACD C12 C13 SING N N 29
ACD C12 H12 SING N N 30
ACD C13 C14 SING N N 31
ACD C13 H131 SING N N 32
ACD C13 H132 SING N N 33
ACD C14 C15 DOUB N Z 34
ACD C14 H14 SING N N 35
ACD C15 C16 SING N N 36
ACD C15 H15 SING N N 37
ACD C16 C17 SING N N 38
ACD C16 H161 SING N N 39
ACD C16 H162 SING N N 40
ACD C17 C18 SING N N 41
ACD C17 H171 SING N N 42
ACD C17 H172 SING N N 43
ACD C18 C19 SING N N 44
ACD C18 H181 SING N N 45
ACD C18 H182 SING N N 46
ACD C19 C20 SING N N 47
ACD C19 H191 SING N N 48
ACD C19 H192 SING N N 49
ACD C20 H201 SING N N 50
ACD C20 H202 SING N N 51
ACD C20 H203 SING N N 52
ACD O2 HO2 SING N N 53
#
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
ACD SMILES ACDLabs 10.04 'O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC'
ACD SMILES_CANONICAL CACTVS 3.341 'CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O'
ACD SMILES CACTVS 3.341 'CCCCCC=CCC=CCC=CCC=CCCCC(O)=O'
ACD SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O'
ACD SMILES 'OpenEye OEToolkits' 1.5.0 'CCCCCC=CCC=CCC=CCC=CCCCC(=O)O'
ACD InChI InChI 1.03 'InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-'
ACD InChIKey InChI 1.03 YZXBAPSDXZZRGB-DOFZRALJSA-N
#
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
ACD 'SYSTEMATIC NAME' ACDLabs 10.04 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid'
ACD 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic 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
ACD 'Create component' 1999-07-08 EBI
ACD 'Modify descriptor' 2011-06-04 RCSB
ACD 'Modify PCM' 2024-09-27 PDBE
#
_pdbx_chem_comp_pcm.pcm_id 1
_pdbx_chem_comp_pcm.comp_id ACD
_pdbx_chem_comp_pcm.modified_residue_id CYS
_pdbx_chem_comp_pcm.type Arachidoylation
_pdbx_chem_comp_pcm.category Lipid/lipid-like
_pdbx_chem_comp_pcm.position 'Amino-acid side chain'
_pdbx_chem_comp_pcm.polypeptide_position 'Any position'
_pdbx_chem_comp_pcm.comp_id_linking_atom C1
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ?
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ?
#
_pdbe_chem_comp_drugbank_details.comp_id ACD
_pdbe_chem_comp_drugbank_details.drugbank_id DB04557
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Arachidonic Acid'
_pdbe_chem_comp_drugbank_details.description
'An unsaturated, essential fatty acid. It is found in animal and human fat as well as in the liver, brain, and glandular organs, and is a constituent of animal phosphatides. It is formed by the synthesis from dietary linoleic acid and is a precursor in the biosynthesis of prostaglandins, thromboxanes, and leukotrienes. [PubChem]'
_pdbe_chem_comp_drugbank_details.cas_number 506-32-1
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
_pdbe_chem_comp_drugbank_classification.comp_id ACD
_pdbe_chem_comp_drugbank_classification.drugbank_id DB04557
_pdbe_chem_comp_drugbank_classification.parent 'Long-chain fatty acids'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Fatty Acyls'
_pdbe_chem_comp_drugbank_classification.superclass 'Lipids and lipid-like molecules'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
ACD DB04557 'Prostaglandin G/H synthase 1' Humans P23219 yes 1
ACD DB04557 'Peroxisome proliferator-activated receptor alpha' Humans Q07869 unknown 2
ACD DB04557 'Bile acid receptor' Humans Q96RI1 unknown 3
ACD DB04557 'Retinoic acid receptor RXR-alpha' Humans P19793 unknown 4
ACD DB04557 '14 kDa fatty acid-binding protein' 'Blood fluke' P29498 unknown 5
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
ACD C1 C 6.897 -3.465 1
ACD C2 C 8.196 -2.715 2
ACD C3 C 9.495 -3.465 3
ACD C4 C 10.794 -2.715 4
ACD C5 C 12.093 -3.465 5
ACD C6 C 13.392 -2.715 6
ACD C7 C 13.392 -1.215 7
ACD C8 C 14.691 -0.465 8
ACD C9 C 14.691 1.035 9
ACD C10 C 13.392 1.785 10
ACD C11 C 13.392 3.285 11
ACD C12 C 12.093 4.035 12
ACD C13 C 10.794 3.285 13
ACD C14 C 9.495 4.035 14
ACD C15 C 8.196 3.285 15
ACD C16 C 8.196 1.785 16
ACD C17 C 6.897 1.035 17
ACD C18 C 5.598 1.785 18
ACD C19 C 4.299 1.035 19
ACD C20 C 3.000 1.785 20
ACD O1 O 5.598 -2.715 21
ACD O2 O 6.897 -4.965 22
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
ACD C1 C2 SINGLE NONE 1
ACD C1 O1 DOUBLE NONE 2
ACD C1 O2 SINGLE NONE 3
ACD C2 C3 SINGLE NONE 4
ACD C3 C4 SINGLE NONE 5
ACD C4 C5 SINGLE ENDUPRIGHT 6
ACD C5 C6 DOUBLE NONE 7
ACD C6 C7 SINGLE ENDDOWNRIGHT 8
ACD C7 C8 SINGLE ENDUPRIGHT 9
ACD C8 C9 DOUBLE NONE 10
ACD C9 C10 SINGLE ENDDOWNRIGHT 11
ACD C10 C11 SINGLE ENDUPRIGHT 12
ACD C11 C12 DOUBLE NONE 13
ACD C12 C13 SINGLE ENDDOWNRIGHT 14
ACD C13 C14 SINGLE ENDUPRIGHT 15
ACD C14 C15 DOUBLE NONE 16
ACD C15 C16 SINGLE ENDDOWNRIGHT 17
ACD C16 C17 SINGLE NONE 18
ACD C17 C18 SINGLE NONE 19
ACD C18 C19 SINGLE NONE 20
ACD C19 C20 SINGLE NONE 21
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id ACD
_pdbe_chem_comp_rdkit_properties.exactmw 304.240
_pdbe_chem_comp_rdkit_properties.amw 304.474
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 15
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 2
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 22
_pdbe_chem_comp_rdkit_properties.NumAtoms 54
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.550
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 180.916
_pdbe_chem_comp_rdkit_properties.tpsa 37.300
_pdbe_chem_comp_rdkit_properties.CrippenClogP 6.217
_pdbe_chem_comp_rdkit_properties.CrippenMR 96.040
_pdbe_chem_comp_rdkit_properties.chi0v 10.816
_pdbe_chem_comp_rdkit_properties.chi1v 5.158
_pdbe_chem_comp_rdkit_properties.chi2v 1.165
_pdbe_chem_comp_rdkit_properties.chi3v 1.165
_pdbe_chem_comp_rdkit_properties.chi4v 0.551
_pdbe_chem_comp_rdkit_properties.chi0n 42.816
_pdbe_chem_comp_rdkit_properties.chi1n 21.066
_pdbe_chem_comp_rdkit_properties.chi2n 1.165
_pdbe_chem_comp_rdkit_properties.chi3n 1.165
_pdbe_chem_comp_rdkit_properties.chi4n 0.551
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.570
_pdbe_chem_comp_rdkit_properties.kappa1 2.916
_pdbe_chem_comp_rdkit_properties.kappa2 17.481
_pdbe_chem_comp_rdkit_properties.kappa3 18.430
_pdbe_chem_comp_rdkit_properties.Phi 2.317
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
ACD UniChem ChEMBL CHEMBL15594
ACD UniChem DrugBank DB04557
ACD UniChem 'Guide to Pharmacology' 2391
ACD UniChem 'KEGG LIGAND' C00219
ACD UniChem ChEBI 15843
ACD UniChem ZINC ZINC000004474696
ACD UniChem eMolecules 478458
ACD UniChem atlas 'arachidonic acid'
ACD UniChem fdasrs 27YG812J1I
ACD UniChem HMDB HMDB0001043
ACD UniChem NMRShiftDB 60018527
ACD UniChem LINCS LSM-43316
ACD UniChem ACTor 93444-49-6
ACD UniChem BindingDb 22319
ACD UniChem 'EPA CompTox Dashboard' DTXSID4040420
ACD UniChem MetaboLights MTBLC15843
ACD UniChem BRENDA 180195
ACD UniChem BRENDA 290
ACD UniChem BRENDA 42609
ACD UniChem BRENDA 57898
ACD UniChem BRENDA 619
ACD UniChem BRENDA 9572
ACD UniChem BRENDA 9997
ACD UniChem ChemicalBook CB8112259
ACD UniChem ClinicalTrials 'ARACHIDONIC ACID'
ACD UniChem rxnorm ARACHIDONATE
ACD UniChem rxnorm 'ARACHIDONIC ACID'
ACD UniChem MedChemExpress HY-109590
ACD UniChem 'Probes And Drugs' PD001267
ACD UniChem Nikkaji J12.228I
ACD UniChem SureChEMBL SCHEMBL16162
ACD UniChem 'PubChem TPHARMA' 14800661
ACD UniChem PubChem 444899
ACD UniChem ACTor 506-32-1
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
ACD C1 8.216 -0.449 0.842 ETKDGv3 1
ACD C2 7.056 -1.348 0.541 ETKDGv3 2
ACD C3 5.983 -0.638 -0.299 ETKDGv3 3
ACD C4 5.296 0.526 0.435 ETKDGv3 4
ACD C5 4.514 0.056 1.638 ETKDGv3 5
ACD C6 3.240 -0.376 1.599 ETKDGv3 6
ACD C7 2.384 -0.390 0.358 ETKDGv3 7
ACD C8 1.884 0.994 0.028 ETKDGv3 8
ACD C9 1.136 1.261 -1.055 ETKDGv3 9
ACD C10 0.730 0.206 -2.053 ETKDGv3 10
ACD C11 -0.184 0.776 -3.107 ETKDGv3 11
ACD C12 -1.486 1.057 -2.907 ETKDGv3 12
ACD C13 -2.214 0.816 -1.609 ETKDGv3 13
ACD C14 -2.529 -0.648 -1.426 ETKDGv3 14
ACD C15 -3.119 -1.154 -0.328 ETKDGv3 15
ACD C16 -3.581 -0.331 0.850 ETKDGv3 16
ACD C17 -4.977 0.269 0.627 ETKDGv3 17
ACD C18 -6.074 -0.810 0.606 ETKDGv3 18
ACD C19 -7.465 -0.230 0.306 ETKDGv3 19
ACD C20 -8.025 0.596 1.463 ETKDGv3 20
ACD O1 9.085 -0.223 -0.042 ETKDGv3 21
ACD O2 8.316 0.160 2.089 ETKDGv3 22
ACD H21 7.427 -2.231 -0.023 ETKDGv3 23
ACD H22 6.618 -1.726 1.489 ETKDGv3 24
ACD H31 5.221 -1.387 -0.604 ETKDGv3 25
ACD H32 6.447 -0.250 -1.232 ETKDGv3 26
ACD H41 6.060 1.258 0.771 ETKDGv3 27
ACD H42 4.636 1.071 -0.272 ETKDGv3 28
ACD H5 5.027 0.047 2.596 ETKDGv3 29
ACD H6 2.787 -0.718 2.525 ETKDGv3 30
ACD H71 1.508 -1.047 0.546 ETKDGv3 31
ACD H72 2.950 -0.815 -0.496 ETKDGv3 32
ACD H8 2.134 1.819 0.691 ETKDGv3 33
ACD H9 0.816 2.289 -1.212 ETKDGv3 34
ACD H101 1.644 -0.180 -2.551 ETKDGv3 35
ACD H102 0.236 -0.647 -1.542 ETKDGv3 36
ACD H11 0.239 0.975 -4.088 ETKDGv3 37
ACD H12 -2.052 1.479 -3.733 ETKDGv3 38
ACD H131 -1.608 1.197 -0.761 ETKDGv3 39
ACD H132 -3.163 1.389 -1.635 ETKDGv3 40
ACD H14 -2.245 -1.346 -2.210 ETKDGv3 41
ACD H15 -3.269 -2.228 -0.277 ETKDGv3 42
ACD H161 -2.855 0.479 1.069 ETKDGv3 43
ACD H162 -3.606 -0.981 1.751 ETKDGv3 44
ACD H171 -4.999 0.845 -0.322 ETKDGv3 45
ACD H172 -5.177 0.979 1.457 ETKDGv3 46
ACD H181 -6.093 -1.350 1.578 ETKDGv3 47
ACD H182 -5.839 -1.552 -0.187 ETKDGv3 48
ACD H191 -7.430 0.393 -0.614 ETKDGv3 49
ACD H192 -8.162 -1.075 0.113 ETKDGv3 50
ACD H201 -7.437 1.526 1.604 ETKDGv3 51
ACD H202 -8.016 0.005 2.404 ETKDGv3 52
ACD H203 -9.074 0.882 1.238 ETKDGv3 53
ACD HO2 9.087 0.782 2.303 ETKDGv3 54
#