|
TA1 : Summary
Code
|
TA1
|
One-letter code
|
X
|
Molecule name
|
TAXOL
|
Systematic names
|
|
Formula
|
C47 H51 N O14
|
Formal charge
|
0
|
Molecular weight
|
853.906 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C |
SMILES
|
CACTVS |
3.341 |
CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C |
|
IUPAC InChI | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 |
IUPAC InChI key | RCINICONZNJXQF-MZXODVADSA-N |
|
wwPDB Information |
Atom count
|
113 (62 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2001-07-05
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
TA1 : Atoms of Molecule
Total Number of Atoms: 113
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O01 |
O |
O01 |
N |
N |
N |
0 |
-1.446 |
2.756 |
1.663 |
2 |
C01 |
C |
C01 |
S |
N |
N |
0 |
-0.438 |
1.728 |
1.715 |
3 |
C02 |
C |
C02 |
S |
N |
N |
0 |
-1.02 |
0.589 |
2.581 |
4 |
O02 |
O |
O02 |
N |
N |
N |
0 |
-2.275 |
0.211 |
1.905 |
5 |
C03 |
C |
C03 |
N |
N |
N |
0 |
-3.425 |
0.84 |
2.217 |
6 |
O03 |
O |
O03 |
N |
N |
N |
0 |
-3.428 |
1.719 |
3.056 |
7 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
-4.682 |
0.461 |
1.54 |
8 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
-5.875 |
1.111 |
1.861 |
9 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
-7.045 |
0.753 |
1.224 |
10 |
C07 |
C |
C07 |
N |
Y |
N |
0 |
-7.038 |
-0.248 |
0.27 |
11 |
C08 |
C |
C08 |
N |
Y |
N |
0 |
-5.86 |
-0.896 |
-0.053 |
12 |
C09 |
C |
C09 |
N |
Y |
N |
0 |
-4.681 |
-0.544 |
0.571 |
13 |
C10 |
C |
C10 |
R |
N |
N |
0 |
-0.107 |
-0.631 |
2.658 |
14 |
C11 |
C |
C11 |
S |
N |
N |
0 |
-0.707 |
-1.845 |
1.997 |
15 |
O04 |
O |
O04 |
N |
N |
N |
0 |
-0.542 |
-1.783 |
0.543 |
16 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-0.894 |
-2.83 |
-0.218 |
17 |
O05 |
O |
O05 |
N |
N |
N |
0 |
-1.443 |
-3.783 |
0.282 |
18 |
C13 |
C |
C13 |
N |
N |
N |
0 |
-0.605 |
-2.818 |
-1.697 |
19 |
O06 |
O |
O06 |
N |
N |
N |
0 |
-1.623 |
-3.281 |
3.252 |
20 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-2.126 |
-2.235 |
2.413 |
21 |
C15 |
C |
C15 |
R |
N |
N |
0 |
-0.396 |
-3.24 |
2.522 |
22 |
C16 |
C |
C16 |
N |
N |
N |
0 |
0.829 |
-3.293 |
3.435 |
23 |
C17 |
C |
C17 |
S |
N |
N |
0 |
0.653 |
-2.22 |
4.503 |
24 |
O07 |
O |
O07 |
N |
N |
N |
0 |
-0.584 |
-2.348 |
5.187 |
25 |
C18 |
C |
C18 |
S |
N |
N |
0 |
0.741 |
-0.827 |
3.87 |
26 |
C19 |
C |
C19 |
N |
N |
N |
0 |
0.251 |
0.043 |
5.016 |
27 |
C20 |
C |
C20 |
N |
N |
N |
0 |
2.208 |
-0.525 |
3.697 |
28 |
O08 |
O |
O08 |
N |
N |
N |
0 |
3.02 |
-1.439 |
3.787 |
29 |
C21 |
C |
C21 |
R |
N |
N |
0 |
2.695 |
0.884 |
3.424 |
30 |
O09 |
O |
O09 |
N |
N |
N |
0 |
2.672 |
1.717 |
4.599 |
31 |
C22 |
C |
C22 |
N |
N |
N |
0 |
3.729 |
1.74 |
5.427 |
32 |
O11 |
O |
O11 |
N |
N |
N |
0 |
1.408 |
0.177 |
-1.145 |
33 |
O10 |
O |
O10 |
N |
N |
N |
0 |
4.7 |
1.063 |
5.185 |
34 |
C23 |
C |
C23 |
N |
N |
N |
0 |
3.704 |
2.611 |
6.656 |
35 |
C24 |
C |
C24 |
N |
N |
N |
0 |
1.889 |
1.358 |
2.25 |
36 |
C25 |
C |
C25 |
N |
N |
N |
0 |
2.141 |
0.83 |
1.055 |
37 |
C26 |
C |
C26 |
S |
N |
N |
0 |
1.263 |
1.206 |
-0.115 |
38 |
C27 |
C |
C27 |
N |
N |
N |
0 |
2.37 |
0.289 |
-2.075 |
39 |
O12 |
O |
O12 |
N |
N |
N |
0 |
3.116 |
1.24 |
-2.061 |
40 |
C28 |
C |
C28 |
R |
N |
N |
0 |
2.519 |
-0.769 |
-3.136 |
41 |
O13 |
O |
O13 |
N |
N |
N |
0 |
3.604 |
-0.427 |
-4.001 |
42 |
C29 |
C |
C29 |
S |
N |
N |
0 |
1.227 |
-0.861 |
-3.951 |
43 |
N01 |
N |
N01 |
N |
N |
N |
0 |
0.957 |
0.431 |
-4.585 |
44 |
C30 |
C |
C30 |
N |
N |
N |
0 |
-0.313 |
0.811 |
-4.825 |
45 |
O14 |
O |
O14 |
N |
N |
N |
0 |
-1.234 |
0.082 |
-4.515 |
46 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-0.586 |
2.115 |
-5.465 |
47 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-1.9 |
2.512 |
-5.715 |
48 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
-2.148 |
3.731 |
-6.312 |
49 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
-1.097 |
4.559 |
-6.664 |
50 |
C35 |
C |
C35 |
N |
Y |
N |
0 |
0.208 |
4.171 |
-6.42 |
51 |
C39 |
C |
C39 |
N |
Y |
N |
0 |
0.661 |
-3.979 |
-6.002 |
52 |
C36 |
C |
C36 |
N |
Y |
N |
0 |
0.469 |
2.958 |
-5.818 |
53 |
C37 |
C |
C37 |
N |
Y |
N |
0 |
1.377 |
-1.92 |
-5.012 |
54 |
C38 |
C |
C38 |
N |
Y |
N |
0 |
0.523 |
-3.008 |
-5.029 |
55 |
C40 |
C |
C40 |
N |
Y |
N |
0 |
1.651 |
-3.863 |
-6.96 |
56 |
C41 |
C |
C41 |
N |
Y |
N |
0 |
2.504 |
-2.776 |
-6.944 |
57 |
C42 |
C |
C42 |
N |
Y |
N |
0 |
2.364 |
-1.802 |
-5.973 |
58 |
C43 |
C |
C43 |
N |
N |
N |
0 |
-0.203 |
1.277 |
0.287 |
59 |
C44 |
C |
C44 |
N |
N |
N |
0 |
3.301 |
-0.122 |
0.837 |
60 |
C45 |
C |
C45 |
N |
N |
N |
0 |
0.801 |
2.375 |
2.311 |
61 |
C46 |
C |
C46 |
N |
N |
N |
0 |
1.19 |
3.61 |
1.477 |
62 |
C47 |
C |
C47 |
N |
N |
N |
0 |
0.473 |
2.895 |
3.706 |
63 |
H011 |
H |
1H01 |
N |
N |
N |
0 |
-2.231 |
2.357 |
1.262 |
64 |
H021 |
H |
1H02 |
N |
N |
N |
0 |
-1.335 |
0.98 |
3.543 |
65 |
H051 |
H |
1H05 |
N |
N |
N |
0 |
-5.882 |
1.893 |
2.607 |
66 |
H061 |
H |
1H06 |
N |
N |
N |
0 |
-7.969 |
1.255 |
1.472 |
67 |
HC71 |
H |
1HC7 |
N |
N |
N |
0 |
-7.957 |
-0.524 |
-0.225 |
68 |
H081 |
H |
1H08 |
N |
N |
N |
0 |
-5.861 |
-1.677 |
-0.798 |
69 |
H091 |
H |
1H09 |
N |
N |
N |
0 |
-3.762 |
-1.051 |
0.318 |
70 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
0.663 |
-0.382 |
1.891 |
71 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
-0.96 |
-3.746 |
-2.144 |
72 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
-1.114 |
-1.973 |
-2.16 |
73 |
H133 |
H |
3H13 |
N |
N |
N |
0 |
0.469 |
-2.726 |
-1.856 |
74 |
H141 |
H |
1H14 |
N |
N |
N |
0 |
-2.737 |
-2.608 |
1.585 |
75 |
H142 |
H |
2H14 |
N |
N |
N |
0 |
-2.663 |
-1.487 |
3.003 |
76 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
-0.346 |
-3.99 |
1.73 |
77 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
1.728 |
-3.105 |
2.851 |
78 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
0.893 |
-4.278 |
3.9 |
79 |
H171 |
H |
1H17 |
N |
N |
N |
0 |
1.471 |
-2.297 |
5.227 |
80 |
H071 |
H |
1H07 |
N |
N |
N |
0 |
-0.601 |
-3.235 |
5.57 |
81 |
H191 |
H |
1H19 |
N |
N |
N |
0 |
0.676 |
1.043 |
4.92 |
82 |
H192 |
H |
2H19 |
N |
N |
N |
0 |
-0.836 |
0.106 |
4.985 |
83 |
H193 |
H |
3H19 |
N |
N |
N |
0 |
0.563 |
-0.393 |
5.964 |
84 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
3.767 |
0.825 |
3.121 |
85 |
H231 |
H |
1H23 |
N |
N |
N |
0 |
4.642 |
2.499 |
7.2 |
86 |
H232 |
H |
2H23 |
N |
N |
N |
0 |
3.577 |
3.653 |
6.361 |
87 |
H233 |
H |
3H23 |
N |
N |
N |
0 |
2.874 |
2.311 |
7.297 |
88 |
H261 |
H |
1H26 |
N |
N |
N |
0 |
1.59 |
2.147 |
-0.554 |
89 |
H281 |
H |
1H28 |
N |
N |
N |
0 |
2.72 |
-1.731 |
-2.664 |
90 |
HO11 |
H |
1HO1 |
N |
N |
N |
0 |
3.387 |
0.427 |
-4.398 |
91 |
H291 |
H |
1H29 |
N |
N |
N |
0 |
0.4 |
-1.122 |
-3.291 |
92 |
HN01 |
H |
1HN0 |
N |
N |
N |
0 |
1.692 |
1.013 |
-4.833 |
93 |
H321 |
H |
1H32 |
N |
N |
N |
0 |
-2.722 |
1.867 |
-5.441 |
94 |
H331 |
H |
1H33 |
N |
N |
N |
0 |
-3.165 |
4.039 |
-6.506 |
95 |
H341 |
H |
1H34 |
N |
N |
N |
0 |
-1.296 |
5.511 |
-7.132 |
96 |
H351 |
H |
1H35 |
N |
N |
N |
0 |
1.024 |
4.822 |
-6.697 |
97 |
H361 |
H |
1H36 |
N |
N |
N |
0 |
1.489 |
2.656 |
-5.627 |
98 |
H381 |
H |
1H38 |
N |
N |
N |
0 |
-0.249 |
-3.098 |
-4.28 |
99 |
H391 |
H |
1H39 |
N |
N |
N |
0 |
-0.005 |
-4.829 |
-6.015 |
100 |
H401 |
H |
1H40 |
N |
N |
N |
0 |
1.758 |
-4.623 |
-7.72 |
101 |
H411 |
H |
1H41 |
N |
N |
N |
0 |
3.278 |
-2.685 |
-7.692 |
102 |
H441 |
H |
1H44 |
N |
N |
N |
0 |
3.335 |
-0.419 |
-0.21 |
103 |
H421 |
H |
1H42 |
N |
N |
N |
0 |
3.03 |
-0.952 |
-5.96 |
104 |
H431 |
H |
1H43 |
N |
N |
N |
0 |
-0.675 |
0.312 |
0.123 |
105 |
H432 |
H |
2H43 |
N |
N |
N |
0 |
-0.704 |
1.993 |
-0.38 |
106 |
H442 |
H |
2H44 |
N |
N |
N |
0 |
4.234 |
0.374 |
1.104 |
107 |
H443 |
H |
3H44 |
N |
N |
N |
0 |
3.169 |
-1.005 |
1.461 |
108 |
H461 |
H |
1H46 |
N |
N |
N |
0 |
1.204 |
3.344 |
0.42 |
109 |
H462 |
H |
2H46 |
N |
N |
N |
0 |
0.462 |
4.404 |
1.643 |
110 |
H463 |
H |
3H46 |
N |
N |
N |
0 |
2.179 |
3.955 |
1.779 |
111 |
H471 |
H |
1H47 |
N |
N |
N |
0 |
1.398 |
3.119 |
4.237 |
112 |
H472 |
H |
2H47 |
N |
N |
N |
0 |
-0.127 |
3.801 |
3.624 |
113 |
H473 |
H |
3H47 |
N |
N |
N |
0 |
-0.085 |
2.136 |
4.254 |
TA1 : Chemical Bonds
Total Number of Bonds: 119
TA1 : Used in PDB Entries
Total Number of PDB Entries: 96
|