 |
SRO : Summary
Code 
|
SRO
|
One-letter code 
|
X
|
Molecule name 
|
SEROTONIN
|
Synonyms 
|
3-(2-AMINOETHYL)-1H-INDOL-5-OL
|
Systematic names 
|
|
Formula 
|
C10 H12 N2 O
|
Formal charge 
|
0
|
Molecular weight 
|
176.215 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Oc1cc2c(cc1)ncc2CCN |
SMILES
|
CACTVS |
3.341 |
NCCc1c[nH]c2ccc(O)cc12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)c(c[nH]2)CCN |
Canonical SMILES
|
CACTVS |
3.341 |
NCCc1c[nH]c2ccc(O)cc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)c(c[nH]2)CCN |
|
IUPAC InChI  | InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 |
IUPAC InChI key  | QZAYGJVTTNCVMB-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
25 (13 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2007-07-11
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
SRO : Atoms of Molecule
Total Number of Atoms: 25
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
OH |
O |
OH |
N |
N |
N |
0 |
-2.747 |
2.407 |
-0.069 |
2 |
CZ3 |
C |
CZ3 |
N |
Y |
N |
0 |
-2.163 |
1.18 |
-0.014 |
3 |
CH2 |
C |
CH2 |
N |
Y |
N |
0 |
-2.936 |
0.056 |
0.269 |
4 |
CZ2 |
C |
CZ2 |
N |
Y |
N |
0 |
-2.361 |
-1.193 |
0.329 |
5 |
CE2 |
C |
CE2 |
N |
Y |
N |
0 |
-0.996 |
-1.342 |
0.104 |
6 |
NE1 |
N |
NE1 |
N |
Y |
N |
0 |
-0.152 |
-2.432 |
0.094 |
7 |
CD1 |
C |
CD1 |
N |
Y |
N |
0 |
1.125 |
-2.028 |
-0.186 |
8 |
CG |
C |
CG |
N |
Y |
N |
0 |
1.156 |
-0.698 |
-0.364 |
9 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
-0.213 |
-0.209 |
-0.182 |
10 |
CE3 |
C |
CE3 |
N |
Y |
N |
0 |
-0.808 |
1.053 |
-0.245 |
11 |
CB |
C |
CB |
N |
N |
N |
0 |
2.369 |
0.135 |
-0.687 |
12 |
CA |
C |
CA |
N |
N |
N |
0 |
2.958 |
0.702 |
0.606 |
13 |
NZ |
N |
NZ |
N |
N |
N |
0 |
4.141 |
1.514 |
0.29 |
14 |
HOH |
H |
HOH |
N |
N |
N |
0 |
-3.074 |
2.648 |
-0.947 |
15 |
HH2 |
H |
HH2 |
N |
N |
N |
0 |
-3.996 |
0.166 |
0.445 |
16 |
HZ2 |
H |
HZ2 |
N |
N |
N |
0 |
-2.969 |
-2.058 |
0.55 |
17 |
HNE1 |
H |
HNE1 |
N |
N |
N |
0 |
-0.422 |
-3.348 |
0.262 |
18 |
HD1 |
H |
HD1 |
N |
N |
N |
0 |
1.982 |
-2.683 |
-0.254 |
19 |
HE3 |
H |
HE3 |
N |
N |
N |
0 |
-0.211 |
1.924 |
-0.469 |
20 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
3.114 |
-0.486 |
-1.185 |
21 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
2.082 |
0.955 |
-1.346 |
22 |
HA1 |
H |
1HA |
N |
N |
N |
0 |
2.213 |
1.323 |
1.103 |
23 |
HA2 |
H |
2HA |
N |
N |
N |
0 |
3.246 |
-0.118 |
1.264 |
24 |
HNZ1 |
H |
1HNZ |
N |
N |
N |
0 |
3.914 |
2.243 |
-0.37 |
25 |
HNZ2 |
H |
2HNZ |
N |
N |
N |
0 |
4.549 |
1.9 |
1.128 |
SRO : Chemical Bonds
Total Number of Bonds: 26
SRO : Used in PDB Entries
Total Number of PDB Entries: 12
|