|
TYR : Summary
Code
|
TYR
|
One-letter code
|
Y
|
Molecule name
|
TYROSINE
|
Systematic names
|
|
Formula
|
C9 H11 N O3
|
Formal charge
|
0
|
Molecular weight
|
181.189 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc1ccc(O)cc1 |
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1ccc(O)cc1)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC(C(=O)O)N)O |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](Cc1ccc(O)cc1)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[C@@H](C(=O)O)N)O |
|
IUPAC InChI | InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 |
IUPAC InChI key | OUYCCCASQSFEME-QMMMGPOBSA-N |
Is part of |
ZYA
, XIB
, U5Y
|
|
wwPDB Information |
Atom count
|
24 (13 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
L-PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2024-09-27
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
TYR : Atoms of Molecule
Total Number of Atoms: 24
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N |
N |
N |
N |
N |
N |
0 |
1.32 |
0.952 |
1.428 |
2 |
CA |
C |
CA |
S |
N |
N |
0 |
-0.018 |
0.429 |
1.734 |
3 |
C |
C |
C |
N |
N |
N |
0 |
-0.103 |
0.094 |
3.201 |
4 |
O |
O |
O |
N |
N |
N |
0 |
0.886 |
-0.254 |
3.799 |
5 |
CB |
C |
CB |
N |
N |
N |
0 |
-0.274 |
-0.831 |
0.907 |
6 |
CG |
C |
CG |
N |
Y |
N |
0 |
-0.189 |
-0.496 |
-0.559 |
7 |
CD1 |
C |
CD1 |
N |
Y |
N |
0 |
1.022 |
-0.589 |
-1.219 |
8 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
-1.324 |
-0.102 |
-1.244 |
9 |
CE1 |
C |
CE1 |
N |
Y |
N |
0 |
1.103 |
-0.282 |
-2.563 |
10 |
CE2 |
C |
CE2 |
N |
Y |
N |
0 |
-1.247 |
0.21 |
-2.587 |
11 |
CZ |
C |
CZ |
N |
Y |
N |
0 |
-0.032 |
0.118 |
-3.252 |
12 |
OH |
O |
OH |
N |
N |
N |
0 |
0.044 |
0.42 |
-4.574 |
13 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-1.279 |
0.184 |
3.842 |
14 |
H |
H |
H |
N |
N |
N |
0 |
1.977 |
0.225 |
1.669 |
15 |
H2 |
H |
HN2 |
N |
N |
Y |
0 |
1.365 |
1.063 |
0.426 |
16 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.767 |
1.183 |
1.489 |
17 |
HB2 |
H |
1HB |
N |
N |
N |
0 |
0.473 |
-1.585 |
1.152 |
18 |
HB3 |
H |
2HB |
N |
N |
N |
0 |
-1.268 |
-1.219 |
1.134 |
19 |
HD1 |
H |
HD1 |
N |
N |
N |
0 |
1.905 |
-0.902 |
-0.683 |
20 |
HD2 |
H |
HD2 |
N |
N |
N |
0 |
-2.269 |
-0.031 |
-0.727 |
21 |
HE1 |
H |
HE1 |
N |
N |
N |
0 |
2.049 |
-0.354 |
-3.078 |
22 |
HE2 |
H |
HE2 |
N |
N |
N |
0 |
-2.132 |
0.523 |
-3.121 |
23 |
HH |
H |
HH |
N |
N |
N |
0 |
-0.123 |
-0.399 |
-5.059 |
24 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
-1.333 |
-0.03 |
4.784 |
TYR : Chemical Bonds
Total Number of Bonds: 24
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N |
CA |
N |
C |
sing |
1.47 |
N |
N |
2 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
3 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
4 |
CA |
C |
C |
C |
sing |
1.51 |
N |
N |
5 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
6 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
7 |
C |
O |
C |
O |
doub |
1.21 |
N |
N |
8 |
C |
OXT |
C |
O |
sing |
1.34 |
N |
N |
9 |
CB |
CG |
C |
C |
sing |
1.51 |
N |
N |
10 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
CG |
CD1 |
C |
C |
doub |
1.38 |
N |
Y |
13 |
CG |
CD2 |
C |
C |
sing |
1.38 |
N |
Y |
14 |
CD1 |
CE1 |
C |
C |
sing |
1.38 |
N |
Y |
15 |
CD1 |
HD1 |
C |
H |
sing |
1.08 |
N |
N |
16 |
CD2 |
CE2 |
C |
C |
doub |
1.38 |
N |
Y |
17 |
CD2 |
HD2 |
C |
H |
sing |
1.08 |
N |
N |
18 |
CE1 |
CZ |
C |
C |
doub |
1.39 |
N |
Y |
19 |
CE1 |
HE1 |
C |
H |
sing |
1.08 |
N |
N |
20 |
CE2 |
CZ |
C |
C |
sing |
1.39 |
N |
Y |
21 |
CE2 |
HE2 |
C |
H |
sing |
1.08 |
N |
N |
22 |
CZ |
OH |
C |
O |
sing |
1.36 |
N |
N |
23 |
OH |
HH |
O |
H |
sing |
0.97 |
N |
N |
24 |
OXT |
HXT |
O |
H |
sing |
0.97 |
N |
N |
TYR : Used in PDB Entries
Total Number of PDB Entries: 100
|