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SM2 : Summary
Code ![](/pdbe/static/images/help.png)
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SM2
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C14 H14 B N O5 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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319.141 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2 |
SMILES
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CACTVS |
3.341 |
OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HQLQTGGLHBYZSA-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2002-10-23
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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SM2 : Atoms of Molecule
Total Number of Atoms: 36
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
-0.602 |
0.158 |
-5.05 |
2 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-0.157 |
-0.521 |
-6.169 |
3 |
CAG |
C |
CAG |
N |
N |
N |
0 |
0.067 |
1.286 |
-2.823 |
4 |
CAB |
C |
CAB |
N |
Y |
N |
0 |
1.164 |
-0.794 |
-6.29 |
5 |
SAD |
S |
SAD |
N |
Y |
N |
0 |
1.828 |
-0.075 |
-4.796 |
6 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
0.298 |
0.54 |
-4.112 |
7 |
CAH |
C |
CAH |
N |
N |
N |
0 |
-0.201 |
0.301 |
-1.715 |
8 |
OAI |
O |
OAI |
N |
N |
N |
0 |
-0.205 |
-0.888 |
-1.948 |
9 |
NAJ |
N |
NAJ |
N |
N |
N |
0 |
-0.438 |
0.743 |
-0.463 |
10 |
CAK |
C |
CAK |
R |
N |
N |
0 |
-0.699 |
-0.214 |
0.613 |
11 |
B |
B |
B |
N |
N |
N |
0 |
-2.242 |
-0.492 |
0.702 |
12 |
OAT |
O |
OAT |
N |
N |
N |
0 |
-3.142 |
0.573 |
0.964 |
13 |
OAO |
O |
OAO |
N |
N |
N |
0 |
-2.737 |
-1.811 |
0.521 |
14 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
-0.216 |
0.357 |
1.921 |
15 |
CAQ |
C |
CAQ |
N |
Y |
N |
0 |
0.221 |
-0.486 |
2.921 |
16 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
-0.218 |
1.727 |
2.119 |
17 |
CAN |
C |
CAN |
N |
Y |
N |
0 |
0.223 |
2.259 |
3.317 |
18 |
CAS |
C |
CAS |
N |
Y |
N |
0 |
0.669 |
1.427 |
4.323 |
19 |
CAR |
C |
CAR |
N |
Y |
N |
0 |
0.673 |
0.045 |
4.13 |
20 |
CAU |
C |
CAU |
N |
N |
N |
0 |
1.149 |
-0.852 |
5.203 |
21 |
OAW |
O |
OAW |
N |
N |
N |
0 |
1.151 |
-2.054 |
5.033 |
22 |
OAV |
O |
OAV |
N |
N |
N |
0 |
1.58 |
-0.336 |
6.371 |
23 |
HAF |
H |
HAF |
N |
N |
N |
0 |
-1.65 |
0.388 |
-4.929 |
24 |
HAC |
H |
HAC |
N |
N |
N |
0 |
-0.853 |
-0.832 |
-6.934 |
25 |
HAB |
H |
HAB |
N |
N |
N |
0 |
1.682 |
-1.312 |
-7.084 |
26 |
HAG1 |
H |
1HAG |
N |
N |
N |
0 |
-0.789 |
1.949 |
-2.936 |
27 |
HAG2 |
H |
2HAG |
N |
N |
N |
0 |
0.953 |
1.873 |
-2.58 |
28 |
HAJ |
H |
HAJ |
N |
N |
N |
0 |
-0.434 |
1.695 |
-0.276 |
29 |
HAK |
H |
HAK |
N |
N |
N |
0 |
-0.173 |
-1.146 |
0.407 |
30 |
HAT |
H |
HAT |
N |
N |
N |
0 |
-2.608 |
1.374 |
1.054 |
31 |
HAO |
H |
HAO |
N |
N |
N |
0 |
-1.97 |
-2.377 |
0.356 |
32 |
HAQ |
H |
HAQ |
N |
N |
N |
0 |
0.221 |
-1.555 |
2.765 |
33 |
HAM |
H |
HAM |
N |
N |
N |
0 |
-0.566 |
2.382 |
1.335 |
34 |
HAN |
H |
HAN |
N |
N |
N |
0 |
0.22 |
3.329 |
3.464 |
35 |
HAS |
H |
HAS |
N |
N |
N |
0 |
1.014 |
1.845 |
5.257 |
36 |
HAV |
H |
HAV |
N |
N |
N |
0 |
1.892 |
-0.923 |
7.073 |
SM2 : Chemical Bonds
Total Number of Bonds: 37
SM2 : Used in PDB Entries
Total Number of PDB Entries: 6
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