|
BTN : Summary
Code
|
BTN
|
One-letter code
|
X
|
Molecule name
|
BIOTIN
|
Systematic names
|
|
Formula
|
C10 H16 N2 O3 S
|
Formal charge
|
0
|
Molecular weight
|
244.311 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C1NC2C(SCC2N1)CCCCC(=O)O |
SMILES
|
CACTVS |
3.385 |
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
|
IUPAC InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
IUPAC InChI key | YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
|
wwPDB Information |
Atom count
|
32 (16 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
|
2014-04-29
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
BTN : Atoms of Molecule
Total Number of Atoms: 32
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C11 |
C |
C11 |
N |
N |
N |
0 |
5.089 |
-0.28 |
0.173 |
2 |
O11 |
O |
O11 |
N |
N |
N |
0 |
4.956 |
-1.473 |
0.03 |
3 |
O12 |
O |
O12 |
N |
N |
Y |
0 |
6.299 |
0.233 |
0.444 |
4 |
C10 |
C |
C10 |
N |
N |
N |
0 |
3.896 |
0.631 |
0.039 |
5 |
C9 |
C |
C9 |
N |
N |
N |
0 |
2.651 |
-0.2 |
-0.276 |
6 |
C8 |
C |
C8 |
N |
N |
N |
0 |
1.44 |
0.725 |
-0.412 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.196 |
-0.106 |
-0.727 |
8 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-1.015 |
0.819 |
-0.863 |
9 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-1.419 |
1.604 |
0.751 |
10 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-3.205 |
1.827 |
0.371 |
11 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-3.53 |
0.581 |
-0.476 |
12 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-3.97 |
-0.507 |
0.412 |
13 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-3.141 |
-1.549 |
0.271 |
14 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.271 |
-2.589 |
0.888 |
15 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-2.154 |
-1.343 |
-0.612 |
16 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-2.289 |
0.01 |
-1.175 |
17 |
HO2 |
H |
HO2 |
N |
N |
Y |
0 |
7.034 |
-0.391 |
0.517 |
18 |
H101 |
H |
H101 |
N |
N |
N |
0 |
3.745 |
1.171 |
0.974 |
19 |
H102 |
H |
H102 |
N |
N |
N |
0 |
4.071 |
1.343 |
-0.767 |
20 |
H91 |
H |
H91 |
N |
N |
N |
0 |
2.802 |
-0.74 |
-1.211 |
21 |
H92 |
H |
H92 |
N |
N |
N |
0 |
2.476 |
-0.912 |
0.53 |
22 |
H81 |
H |
H81 |
N |
N |
N |
0 |
1.289 |
1.265 |
0.523 |
23 |
H82 |
H |
H82 |
N |
N |
N |
0 |
1.616 |
1.437 |
-1.218 |
24 |
H71 |
H |
H71 |
N |
N |
N |
0 |
0.346 |
-0.646 |
-1.662 |
25 |
H72 |
H |
H72 |
N |
N |
N |
0 |
0.02 |
-0.818 |
0.079 |
26 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.838 |
1.576 |
-1.627 |
27 |
H61 |
H |
H61 |
N |
N |
N |
0 |
-3.797 |
1.837 |
1.286 |
28 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-3.367 |
2.738 |
-0.205 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.307 |
0.812 |
-1.205 |
30 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-4.738 |
-0.474 |
1.004 |
31 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
-1.462 |
-1.982 |
-0.843 |
32 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.451 |
-0.038 |
-2.252 |
BTN : Chemical Bonds
Total Number of Bonds: 33
BTN : Used in PDB Entries
Total Number of PDB Entries: 126
|