Chemical Components in the PDB

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YTX : Summary

Code

YTX

One-letter code

X

Molecule name

2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(CC(O)=O)ccc1O
SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc(CC(O)=O)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)CC(=O)O

IUPAC InChI

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

IUPAC InChI key

QRMZSPFSDQBLIX-UHFFFAOYSA-N
YTX

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-14

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned



YTX : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.583 0.369 -0.056
2 C2 C C2 N Y N 0 -0.281 0.657 -0.431
3 C3 C C3 N Y N 0 0.628 -0.369 -0.618
4 O1 O O1 N N N 0 4.196 0.426 0.083
5 O2 O O2 N N N 0 2.397 0.027 1.302
6 C4 C C4 N N N 0 2.044 -0.054 -1.026
7 C5 C C5 N N N 0 2.891 0.136 0.205
8 C6 C C6 N Y N 0 0.24 -1.682 -0.429
9 C7 C C7 N Y N 0 -1.058 -1.976 -0.054
10 C8 C C8 N Y N 0 -1.973 -0.953 0.134
11 O3 O O3 N N N 0 -3.25 -1.24 0.503
12 O O O4 N N N 0 -2.476 1.377 0.133
13 C C C9 N N N 0 -2.005 2.709 -0.079
14 H1 H H1 N N N 0 0.025 1.682 -0.58
15 H2 H H2 N N N 0 4.699 0.539 0.901
16 H3 H H3 N N N 0 2.442 -0.877 -1.619
17 H4 H H4 N N N 0 2.056 0.86 -1.62
18 H5 H H5 N N N 0 0.953 -2.48 -0.575
19 H6 H H6 N N N 0 -1.358 -3.003 0.093
20 H7 H H7 N N N 0 -3.853 -1.376 -0.24
21 H8 H H8 N N N 0 -1.181 2.917 0.603
22 H9 H H9 N N N 0 -1.66 2.813 -1.108
23 H10 H H10 N N N 0 -2.816 3.415 0.105



YTX : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C5 O C doub 1.21 N N
2 C4 C5 C C sing 1.51 N N
3 C4 C3 C C sing 1.51 N N
4 C5 O1 C O sing 1.34 N N
5 C O C O sing 1.43 N N
6 C2 C3 C C doub 1.38 N Y
7 C2 C1 C C sing 1.39 N Y
8 C3 C6 C C sing 1.38 N Y
9 O C1 O C sing 1.36 N N
10 C1 C8 C C doub 1.39 N Y
11 C6 C7 C C doub 1.38 N Y
12 C8 C7 C C sing 1.39 N Y
13 C8 O3 C O sing 1.36 N N
14 C2 H1 C H sing 1.08 N N
15 O1 H2 O H sing 0.97 N N
16 C4 H3 C H sing 1.09 N N
17 C4 H4 C H sing 1.09 N N
18 C6 H5 C H sing 1.08 N N
19 C7 H6 C H sing 1.08 N N
20 O3 H7 O H sing 0.97 N N
21 C H8 C H sing 1.09 N N
22 C H9 C H sing 1.09 N N
23 C H10 C H sing 1.09 N N



YTX : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
YTX 5moh Open in New Window Bound ligand 1 1
YTX 5rsx Open in New Window Bound ligand 1 1