Chemical Components in the PDB

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EY7 : Summary

Code

EY7

One-letter code

X

Molecule name

3-(3-methoxyquinoxalin-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-methoxyquinoxalin-2-yl)propanoic acid
OpenEye OEToolkits 2.0.6 3-(3-methoxyquinoxalin-2-yl)propanoic acid

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CCc2c(nc1c(cccc1)n2)OC
SMILES CACTVS 3.385 COc1nc2ccccc2nc1CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1c(nc2ccccc2n1)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1nc2ccccc2nc1CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1c(nc2ccccc2n1)CCC(=O)O

IUPAC InChI

InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)

IUPAC InChI key

CTIQZKAWWUSNIN-UHFFFAOYSA-N
EY7

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-12

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned



EY7 : 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 O1 O O1 N N N 0 -4.842 -1.008 -1.209
2 O2 O O2 N N N 0 -4.366 -0.677 0.923
3 C3 C C1 N N N 0 -1.75 -0.279 0.77
4 C5 C C2 N N N 0 -3.975 -0.751 -0.218
5 C7 C C3 N Y N 0 2.706 -2.036 0.179
6 C8 C C4 N Y N 0 4.021 -1.835 -0.109
7 C9 C C5 N Y N 0 4.504 -0.56 -0.398
8 C4 C C6 N N N 0 -2.513 -0.556 -0.527
9 C2 C C7 N Y N 0 -0.288 -0.084 0.46
10 N N N1 N Y N 0 0.52 -1.117 0.461
11 C6 C C8 N Y N 0 1.819 -0.947 0.186
12 C11 C C9 N Y N 0 2.311 0.35 -0.103
13 C10 C C10 N Y N 0 3.674 0.518 -0.401
14 N1 N N2 N Y N 0 1.472 1.393 -0.099
15 C1 C C11 N Y N 0 0.197 1.203 0.174
16 O O O3 N N N 0 -0.655 2.258 0.178
17 C C C12 N N N 0 -0.1 3.54 -0.121
18 H1 H H1 N N N 0 -5.77 -1.125 -0.962
19 H2 H H2 N N N 0 -2.145 0.622 1.239
20 H3 H H3 N N N 0 -1.868 -1.124 1.448
21 H4 H H4 N N N 0 2.345 -3.031 0.398
22 H5 H H5 N N N 0 4.7 -2.674 -0.112
23 H6 H H6 N N N 0 5.552 -0.426 -0.623
24 H7 H H7 N N N 0 -2.395 0.289 -1.206
25 H8 H H8 N N N 0 -2.118 -1.457 -0.997
26 H9 H H9 N N N 0 4.062 1.501 -0.628
27 H10 H H10 N N N 0 -0.886 4.294 -0.084
28 H11 H H11 N N N 0 0.671 3.783 0.612
29 H12 H H12 N N N 0 0.34 3.523 -1.118



EY7 : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C doub 1.39 N Y
2 C8 C7 C C sing 1.36 N Y
3 C9 C10 C C sing 1.36 N Y
4 C7 C6 C C doub 1.4 N Y
5 C10 C11 C C doub 1.41 N Y
6 C6 C11 C C sing 1.42 N Y
7 C6 N C N sing 1.34 N Y
8 C11 N1 C N sing 1.34 N Y
9 N C2 N C doub 1.31 N Y
10 N1 C1 N C doub 1.32 N Y
11 C2 C1 C C sing 1.4 N Y
12 C2 C3 C C sing 1.51 N N
13 O2 C5 O C doub 1.21 N N
14 C1 O C O sing 1.36 N N
15 C4 C5 C C sing 1.51 N N
16 C4 C3 C C sing 1.53 N N
17 C5 O1 C O sing 1.34 N N
18 O C O C sing 1.43 N N
19 O1 H1 O H sing 0.97 N N
20 C3 H2 C H sing 1.09 N N
21 C3 H3 C H sing 1.09 N N
22 C7 H4 C H sing 1.08 N N
23 C8 H5 C H sing 1.08 N N
24 C9 H6 C H sing 1.08 N N
25 C4 H7 C H sing 1.09 N N
26 C4 H8 C H sing 1.09 N N
27 C10 H9 C H sing 1.08 N N
28 C H10 C H sing 1.09 N N
29 C H11 C H sing 1.09 N N
30 C H12 C H sing 1.09 N N



EY7 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
EY7 6cec Open in New Window Bound ligand 1 1
EY7 6zst Open in New Window Bound ligand 1 1
EY7 7npx Open in New Window Bound ligand 2 1