Chemical Components in the PDB

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ACD : Summary

Code

ACD

One-letter code

X

Molecule name

ARACHIDONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
OpenEye OEToolkits 1.5.0 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

Formula

C20 H32 O2

Formal charge

0

Molecular weight

304.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
SMILES CACTVS 3.341 CCCCCC=CCC=CCC=CCC=CCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O

IUPAC InChI

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-

IUPAC InChI key

YZXBAPSDXZZRGB-DOFZRALJSA-N
ACD

wwPDB Information

Atom count

54 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ACD : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.652 0.496 -7.475
2 C2 C C2 N N N 0 0.399 0.4 -6.643
3 C3 C C3 N N N 0 0.48 -0.83 -5.738
4 C4 C C4 N N N 0 -0.791 -0.928 -4.894
5 C5 C C5 N N N 0 -0.711 -2.14 -4.003
6 C6 C C6 N N N 0 -0.907 -2.019 -2.713
7 C7 C C7 N N N 0 -1.375 -0.706 -2.142
8 C8 C C8 N N N 0 -2.594 -0.935 -1.287
9 C9 C C9 N N N 0 -2.621 -0.496 -0.053
10 C10 C C10 N N N 0 -1.477 0.329 0.477
11 C11 C C11 N N N 0 -2.012 1.613 1.057
12 C12 C C12 N N N 0 -1.683 1.969 2.274
13 C13 C C13 N N N 0 -0.644 1.185 3.034
14 C14 C C14 N N N 0 0.417 2.123 3.546
15 C15 C C15 N N N 0 0.745 2.11 4.814
16 C16 C C16 N N N 0 0.186 1.049 5.727
17 C17 C C17 N N N 0 1.332 0.359 6.469
18 C18 C C18 N N N 0 0.765 -0.717 7.395
19 C19 C C19 N N N 0 1.911 -1.408 8.137
20 C20 C C20 N N N 0 1.343 -2.485 9.063
21 O1 O O1 N N N 0 2.521 -0.334 -7.356
22 O2 O O2 N N N 0 1.803 1.504 -8.348
23 H21 H 1H2 N N N 0 -0.466 0.311 -7.3
24 H22 H 2H2 N N N 0 0.3 1.295 -6.03
25 H31 H 1H3 N N N 0 1.346 -0.742 -5.082
26 H32 H 2H3 N N N 0 0.579 -1.726 -6.351
27 H41 H 1H4 N N N 0 -1.657 -1.016 -5.551
28 H42 H 2H4 N N N 0 -0.89 -0.032 -4.281
29 H5 H H5 N N N 0 -0.492 -3.109 -4.427
30 H6 H H6 N N N 0 -0.734 -2.861 -2.059
31 H71 H 1H7 N N N 0 -1.626 -0.024 -2.956
32 H72 H 2H7 N N N 0 -0.582 -0.27 -1.535
33 H8 H H8 N N N 0 -3.446 -1.463 -1.69
34 H9 H H9 N N N 0 -3.463 -0.725 0.583
35 H101 H 1H10 N N N 0 -0.787 0.557 -0.334
36 H102 H 2H10 N N N 0 -0.955 -0.229 1.252
37 H11 H H11 N N N 0 -2.665 2.241 0.469
38 H12 H H12 N N N 0 -2.157 2.824 2.734
39 H131 H 1H13 N N N 0 -0.189 0.448 2.371
40 H132 H 2H13 N N N 0 -1.116 0.676 3.874
41 H14 H H14 N N N 0 0.907 2.806 2.868
42 H15 H H15 N N N 0 1.417 2.86 5.206
43 H161 H 1H16 N N N 0 -0.359 0.314 5.137
44 H162 H 2H16 N N N 0 -0.488 1.51 6.449
45 H192 H 2H19 N N N 0 2.585 -1.868 7.415
46 H171 H 1H17 N N N 0 1.879 1.094 7.059
47 H172 H 2H17 N N N 0 2.007 -0.101 5.747
48 H181 H 1H18 N N N 0 0.218 -1.453 6.805
49 H182 H 2H18 N N N 0 0.09 -0.257 8.117
50 H191 H 1H19 N N N 0 2.457 -0.672 8.727
51 H201 H 1H20 N N N 0 2.16 -2.977 9.592
52 H202 H 2H20 N N N 0 0.668 -2.025 9.785
53 H203 H 3H20 N N N 0 0.797 -3.221 8.473
54 HO2 H HO2 N N N 0 2.607 1.566 -8.881



ACD : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 O1 C O doub 1.21 N N
3 C1 O2 C O sing 1.34 N N
4 C2 C3 C C sing 1.53 N N
5 C2 H21 C H sing 1.09 N N
6 C2 H22 C H sing 1.09 N N
7 C3 C4 C C sing 1.53 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C4 C5 C C sing 1.51 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 C6 C C doub 1.31 Z N
14 C5 H5 C H sing 1.08 N N
15 C6 C7 C C sing 1.51 N N
16 C6 H6 C H sing 1.08 N N
17 C7 C8 C C sing 1.51 N N
18 C7 H71 C H sing 1.09 N N
19 C7 H72 C H sing 1.09 N N
20 C8 C9 C C doub 1.31 Z N
21 C8 H8 C H sing 1.08 N N
22 C9 C10 C C sing 1.51 N N
23 C9 H9 C H sing 1.08 N N
24 C10 C11 C C sing 1.51 N N
25 C10 H101 C H sing 1.09 N N
26 C10 H102 C H sing 1.09 N N
27 C11 C12 C C doub 1.31 Z N
28 C11 H11 C H sing 1.08 N N
29 C12 C13 C C sing 1.51 N N
30 C12 H12 C H sing 1.08 N N
31 C13 C14 C C sing 1.51 N N
32 C13 H131 C H sing 1.09 N N
33 C13 H132 C H sing 1.09 N N
34 C14 C15 C C doub 1.31 Z N
35 C14 H14 C H sing 1.08 N N
36 C15 C16 C C sing 1.51 N N
37 C15 H15 C H sing 1.08 N N
38 C16 C17 C C sing 1.53 N N
39 C16 H161 C H sing 1.09 N N
40 C16 H162 C H sing 1.09 N N
41 C17 C18 C C sing 1.53 N N
42 C17 H171 C H sing 1.09 N N
43 C17 H172 C H sing 1.09 N N
44 C18 C19 C C sing 1.53 N N
45 C18 H181 C H sing 1.09 N N
46 C18 H182 C H sing 1.09 N N
47 C19 C20 C C sing 1.53 N N
48 C19 H191 C H sing 1.09 N N
49 C19 H192 C H sing 1.09 N N
50 C20 H201 C H sing 1.09 N N
51 C20 H202 C H sing 1.09 N N
52 C20 H203 C H sing 1.09 N N
53 O2 HO2 O H sing 0.97 N N



ACD : Used in PDB Entries

Total Number of PDB Entries: 31
Ligand Code PDB Entry ID Type Total Distinct
ACD 1adl Open in New Window Bound ligand 1 1
ACD 1cvu Open in New Window Bound ligand 2 1
ACD 1diy Open in New Window Bound ligand 1 1
ACD 1gnj Open in New Window Bound ligand 8 1
ACD 1u67 Open in New Window Bound ligand 1 1
ACD 1vyg Open in New Window Bound ligand 1 1
ACD 2lbv Open in New Window Bound ligand 1 1
ACD 3fg4 Open in New Window Bound ligand 4 1
ACD 3hs5 Open in New Window Bound ligand 2 1
ACD 3krk Open in New Window Bound ligand 2 1
ACD 3olt Open in New Window Bound ligand 2 1
ACD 3tzi Open in New Window Bound ligand 2 1
ACD 3v99 Open in New Window Bound ligand 1 1
ACD 4b0n Open in New Window Bound ligand 2 1
ACD 4de6 Open in New Window Bound ligand 1 1
ACD 4qwt Open in New Window Bound ligand 1 1
ACD 4zga Open in New Window Bound ligand 1 1
ACD 5csd Open in New Window Bound ligand 6 1
ACD 5ecf Open in New Window Bound ligand 4 1
ACD 5fb7 Open in New Window Bound ligand 8 1
ACD 5j5l Open in New Window Bound ligand 1 1
ACD 6lx9 Open in New Window Bound ligand 1 1
ACD 6mcz Open in New Window Bound ligand 2 1
ACD 6md2 Open in New Window Bound ligand 2 1
ACD 6nbn Open in New Window Bound ligand 1 1
ACD 6ofy Open in New Window Bound ligand 2 1
ACD 6oii Open in New Window Bound ligand 2 1
ACD 7wj1 Open in New Window Bound ligand 1 1
ACD 8ghd Open in New Window Bound ligand 6 1
ACD 8h0c Open in New Window Bound ligand 1 1
ACD 8v6n Open in New Window Bound ligand 4 1