![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
SNR : Summary
Code ![](/pdbe/static/images/help.png)
|
SNR
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
NORBIOTIN
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C9 H14 N2 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
230.284 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1NC2C(SCC2N1)CCCC(=O)O |
SMILES
|
CACTVS |
3.341 |
OC(=O)CCC[CH]1SC[CH]2NC(=O)N[CH]12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C2C(C(S1)CCCC(=O)O)NC(=O)N2 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AINAXQHKYSZESH-HAFWLYHUSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
29 (15 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)
|
2002-04-10
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
SNR : Atoms of Molecule
Total Number of Atoms: 29
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 |
-1.38 |
0.298 |
-2.867 |
2 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-0.234 |
0.419 |
-3.55 |
3 |
C3 |
C |
C3 |
R |
N |
N |
0 |
0.765 |
-0.492 |
-2.972 |
4 |
C4 |
C |
C4 |
S |
N |
N |
0 |
0.021 |
-1.183 |
-1.825 |
5 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-1.325 |
-0.591 |
-1.867 |
6 |
C6 |
C |
C6 |
S |
N |
N |
0 |
0.644 |
-0.92 |
-0.436 |
7 |
S7 |
S |
S7 |
N |
N |
N |
0 |
1.575 |
0.642 |
-0.743 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
1.991 |
0.326 |
-2.513 |
9 |
O11 |
O |
O11 |
N |
N |
N |
0 |
-2.38 |
0.939 |
-3.131 |
10 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-0.441 |
-0.714 |
0.621 |
11 |
C13 |
C |
C13 |
N |
N |
N |
0 |
0.212 |
-0.377 |
1.963 |
12 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-0.872 |
-0.171 |
3.021 |
13 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-0.229 |
0.161 |
4.343 |
14 |
O16 |
O |
O16 |
N |
N |
N |
0 |
-0.992 |
0.384 |
5.424 |
15 |
O17 |
O |
O17 |
N |
N |
N |
0 |
0.974 |
0.226 |
4.429 |
16 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
-0.086 |
1.012 |
-4.303 |
17 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.067 |
-1.233 |
-3.713 |
18 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.035 |
-2.256 |
-2.007 |
19 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.318 |
-1.728 |
-0.151 |
20 |
HN5 |
H |
HN5 |
N |
N |
N |
0 |
-2.055 |
-0.811 |
-1.267 |
21 |
H81 |
H |
H81 |
N |
N |
N |
0 |
2.068 |
1.26 |
-3.07 |
22 |
H82 |
H |
H82 |
N |
N |
N |
0 |
2.907 |
-0.256 |
-2.602 |
23 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
-1.028 |
-1.627 |
0.722 |
24 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
-1.093 |
0.104 |
0.318 |
25 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
0.799 |
0.535 |
1.862 |
26 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
0.864 |
-1.196 |
2.266 |
27 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
-1.459 |
-1.084 |
3.123 |
28 |
H23 |
H |
3H2 |
N |
N |
N |
0 |
-1.524 |
0.648 |
2.719 |
29 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.579 |
0.597 |
6.272 |
SNR : Chemical Bonds
Total Number of Bonds: 30
SNR : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
SNR |
1lcv ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724149088133) |
Bound ligand
|
2 |
1 |
SNR |
1ldo ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724149088133) |
Bound ligand
|
2 |
1 |
|