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1HA : Summary
Code ![](/pdbe/static/images/help.png)
|
1HA
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-hydroxy-2-naphthoyl-CoA
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C32 H42 N7 O18 P3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
937.698 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c5ccc4ccccc4c5O |
SMILES
|
CACTVS |
3.370 |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O)O |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H42N7O18P3S/c1-32(2,26(43)29(44)35-10-9-21(40)34-11-12-61-31(45)19-8-7-17-5-3-4-6-18(17)23(19)41)14-54-60(51,52)57-59(49,50)53-13-20-25(56-58(46,47)48)24(42)30(55-20)39-16-38-22-27(33)36-15-37-28(22)39/h3-8,15-16,20,24-26,30,41-43H,9-14H2,1-2H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZHSLHXZSNOSMQG-HSJNEKGZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
103 (61 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2012-11-29
|
Last modified at ![](/pdbe/static/images/help.png)
|
2013-05-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
1HA : Atoms of Molecule
Total Number of Atoms: 103
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
OAJ |
O |
OAJ |
N |
N |
N |
0 |
-14.19 |
1.237 |
2.487 |
2 |
CBT |
C |
CBT |
N |
Y |
N |
0 |
-14.521 |
1.688 |
1.253 |
3 |
CBW |
C |
CBW |
N |
Y |
N |
0 |
-15.722 |
2.399 |
1.053 |
4 |
CAV |
C |
CAV |
N |
Y |
N |
0 |
-16.598 |
2.658 |
2.12 |
5 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
-17.751 |
3.348 |
1.894 |
6 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
-18.074 |
3.803 |
0.618 |
7 |
CAU |
C |
CAU |
N |
Y |
N |
0 |
-17.247 |
3.57 |
-0.439 |
8 |
CBV |
C |
CBV |
N |
Y |
N |
0 |
-16.051 |
2.862 |
-0.245 |
9 |
CAW |
C |
CAW |
N |
Y |
N |
0 |
-15.176 |
2.607 |
-1.319 |
10 |
CAT |
C |
CAT |
N |
Y |
N |
0 |
-14.024 |
1.921 |
-1.113 |
11 |
CBU |
C |
CBU |
N |
Y |
N |
0 |
-13.677 |
1.458 |
0.17 |
12 |
CBR |
C |
CBR |
N |
N |
N |
0 |
-12.417 |
0.722 |
0.366 |
13 |
OAF |
O |
OAF |
N |
N |
N |
0 |
-12.116 |
0.316 |
1.473 |
14 |
SBO |
S |
SBO |
N |
N |
N |
0 |
-11.345 |
0.428 |
-1.001 |
15 |
CBA |
C |
CBA |
N |
N |
N |
0 |
-10.019 |
-0.482 |
-0.171 |
16 |
CAY |
C |
CAY |
N |
N |
N |
0 |
-8.94 |
-0.854 |
-1.191 |
17 |
NBH |
N |
NBH |
N |
N |
N |
0 |
-7.867 |
-1.591 |
-0.519 |
18 |
CBP |
C |
CBP |
N |
N |
N |
0 |
-6.803 |
-2.024 |
-1.224 |
19 |
OAD |
O |
OAD |
N |
N |
N |
0 |
-6.734 |
-1.803 |
-2.415 |
20 |
CBB |
C |
CBB |
N |
N |
N |
0 |
-5.699 |
-2.782 |
-0.534 |
21 |
CAZ |
C |
CAZ |
N |
N |
N |
0 |
-4.621 |
-3.154 |
-1.553 |
22 |
NBI |
N |
NBI |
N |
N |
N |
0 |
-3.547 |
-3.891 |
-0.881 |
23 |
CBQ |
C |
CBQ |
N |
N |
N |
0 |
-2.483 |
-4.324 |
-1.587 |
24 |
OAE |
O |
OAE |
N |
N |
N |
0 |
-2.457 |
-4.186 |
-2.791 |
25 |
CBZ |
C |
CBZ |
R |
N |
N |
0 |
-1.326 |
-4.979 |
-0.878 |
26 |
OAK |
O |
OAK |
N |
N |
N |
0 |
-1.697 |
-5.274 |
0.47 |
27 |
CCF |
C |
CCF |
N |
N |
N |
0 |
-0.124 |
-4.032 |
-0.881 |
28 |
CAA |
C |
CAA |
N |
N |
N |
0 |
0.367 |
-3.835 |
-2.316 |
29 |
CAB |
C |
CAB |
N |
N |
N |
0 |
-0.538 |
-2.682 |
-0.293 |
30 |
CBD |
C |
CBD |
N |
N |
N |
0 |
1.001 |
-4.634 |
-0.036 |
31 |
OBK |
O |
OBK |
N |
N |
N |
0 |
2.123 |
-3.749 |
-0.038 |
32 |
PCI |
P |
PCI |
N |
N |
N |
0 |
3.49 |
-4.065 |
0.752 |
33 |
OAP |
O |
OAP |
N |
N |
N |
0 |
4.196 |
-5.36 |
0.107 |
34 |
OAI |
O |
OAI |
N |
N |
N |
0 |
3.187 |
-4.327 |
2.177 |
35 |
OBN |
O |
OBN |
N |
N |
N |
0 |
4.48 |
-2.801 |
0.638 |
36 |
PCH |
P |
PCH |
N |
N |
N |
0 |
5.814 |
-2.351 |
1.419 |
37 |
OAO |
O |
OAO |
N |
N |
N |
0 |
6.718 |
-3.513 |
1.562 |
38 |
OAH |
O |
OAH |
N |
N |
N |
0 |
5.42 |
-1.795 |
2.878 |
39 |
O5' |
O |
O5' |
N |
N |
N |
0 |
6.558 |
-1.191 |
0.587 |
40 |
C5' |
C |
C5' |
N |
N |
N |
0 |
7.827 |
-0.653 |
0.965 |
41 |
C4' |
C |
C4' |
R |
N |
N |
0 |
8.243 |
0.425 |
-0.038 |
42 |
O4' |
O |
O4' |
N |
N |
N |
0 |
7.398 |
1.589 |
0.095 |
43 |
C3' |
C |
C3' |
S |
N |
N |
0 |
9.667 |
0.933 |
0.28 |
44 |
O3' |
O |
O3' |
N |
N |
N |
0 |
10.627 |
0.292 |
-0.562 |
45 |
PCG |
P |
PCG |
N |
N |
N |
0 |
11.838 |
-0.602 |
0.011 |
46 |
OAM |
O |
OAM |
N |
N |
N |
0 |
12.622 |
0.194 |
0.982 |
47 |
OAN |
O |
OAN |
N |
N |
N |
0 |
11.242 |
-1.906 |
0.744 |
48 |
OAG |
O |
OAG |
N |
N |
N |
0 |
12.791 |
-1.057 |
-1.204 |
49 |
C2' |
C |
C2' |
R |
N |
N |
0 |
9.603 |
2.446 |
-0.028 |
50 |
O2' |
O |
O2' |
N |
N |
N |
0 |
10.521 |
2.785 |
-1.069 |
51 |
C1' |
C |
C1' |
R |
N |
N |
0 |
8.148 |
2.673 |
-0.495 |
52 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
7.651 |
3.962 |
-0.007 |
53 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
6.982 |
4.178 |
1.162 |
54 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
6.69 |
5.441 |
1.279 |
55 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
7.15 |
6.113 |
0.196 |
56 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
7.777 |
5.173 |
-0.639 |
57 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
8.323 |
5.584 |
-1.778 |
58 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
8.282 |
6.854 |
-2.122 |
59 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
7.707 |
7.774 |
-1.37 |
60 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
7.128 |
7.456 |
-0.217 |
61 |
N6 |
N |
N6 |
N |
N |
N |
0 |
6.529 |
8.427 |
0.567 |
62 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-14.516 |
0.348 |
2.682 |
63 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-16.36 |
2.31 |
3.114 |
64 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-18.423 |
3.545 |
2.716 |
65 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-13.362 |
1.731 |
-1.945 |
66 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-18.994 |
4.348 |
0.465 |
67 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-17.512 |
3.929 |
-1.423 |
68 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-15.424 |
2.958 |
-2.31 |
69 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-9.582 |
0.142 |
0.608 |
70 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-10.425 |
-1.389 |
0.276 |
71 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-9.377 |
-1.479 |
-1.97 |
72 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-8.534 |
0.053 |
-1.637 |
73 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-7.922 |
-1.768 |
0.433 |
74 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-1.061 |
-5.903 |
-1.393 |
75 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.262 |
-2.158 |
0.246 |
76 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.105 |
-3.689 |
-0.087 |
77 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.057 |
-3.779 |
-2.332 |
78 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.214 |
-2.247 |
-2.0 |
79 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-3.602 |
-4.068 |
0.071 |
80 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.946 |
-4.496 |
0.988 |
81 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-0.407 |
-3.335 |
-2.899 |
82 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.269 |
-3.223 |
-2.311 |
83 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.588 |
-4.805 |
-2.762 |
84 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-0.887 |
-2.823 |
0.73 |
85 |
H24 |
H |
H24 |
N |
N |
N |
0 |
0.319 |
-2.007 |
-0.294 |
86 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.339 |
-2.253 |
-0.895 |
87 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.651 |
-4.775 |
0.987 |
88 |
H27 |
H |
H27 |
N |
N |
N |
0 |
1.296 |
-5.596 |
-0.455 |
89 |
H28 |
H |
H28 |
N |
N |
N |
0 |
4.424 |
-5.259 |
-0.827 |
90 |
H29 |
H |
H29 |
N |
N |
N |
0 |
4.827 |
-1.031 |
2.861 |
91 |
H30 |
H |
H30 |
N |
N |
N |
0 |
7.753 |
-0.214 |
1.96 |
92 |
H31 |
H |
H31 |
N |
N |
N |
0 |
8.572 |
-1.449 |
0.973 |
93 |
H32 |
H |
H32 |
N |
N |
N |
0 |
8.198 |
0.035 |
-1.054 |
94 |
H33 |
H |
H33 |
N |
N |
N |
0 |
9.908 |
0.765 |
1.329 |
95 |
H39 |
H |
H39 |
N |
N |
N |
0 |
6.733 |
3.415 |
1.883 |
96 |
H34 |
H |
H34 |
N |
N |
N |
0 |
10.716 |
-2.476 |
0.166 |
97 |
H35 |
H |
H35 |
N |
N |
N |
0 |
13.543 |
-1.6 |
-0.932 |
98 |
H36 |
H |
H36 |
N |
N |
N |
0 |
9.811 |
3.028 |
0.87 |
99 |
H37 |
H |
H37 |
N |
N |
N |
0 |
10.522 |
3.723 |
-1.303 |
100 |
H38 |
H |
H38 |
N |
N |
N |
0 |
8.087 |
2.629 |
-1.582 |
101 |
H40 |
H |
H40 |
N |
N |
N |
0 |
8.736 |
7.155 |
-3.055 |
102 |
H41 |
H |
H41 |
N |
N |
N |
0 |
6.119 |
8.185 |
1.411 |
103 |
H42 |
H |
H42 |
N |
N |
N |
0 |
6.52 |
9.351 |
0.271 |
1HA : Chemical Bonds
Total Number of Bonds: 107
1HA : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1HA |
4i42 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723371685334) |
Bound ligand
|
11 |
1 |
1HA |
4i52 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723371685334) |
Bound ligand
|
9 |
1 |
1HA |
4qij ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723371685334) |
Bound ligand
|
12 |
1 |
|