Chemical Components in the PDB

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I7S : Summary

Code

I7S

One-letter code

X

Molecule name

6-methylpyridine-2,3-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-methylpyridine-2,3-dicarboxylic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(C(O)=O)c(n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(C(O)=O)c(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)

IUPAC InChI key

PHQBKLKZIXCRIX-UHFFFAOYSA-N
I7S

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-17

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



I7S : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C6 C C1 N N N 0 -0.712 -1.663 0.096
2 C1 C C2 N Y N 0 2.401 0.256 -0.001
3 C7 C C3 N N N 0 -1.734 1.038 -0.102
4 C4 C C4 N Y N 0 -0.276 0.792 -0.069
5 C2 C C5 N Y N 0 1.983 1.573 -0.097
6 C3 C C6 N Y N 0 0.627 1.857 -0.132
7 O3 O O1 N N N 0 -2.297 1.873 0.793
8 O2 O O2 N N N 0 -2.424 0.488 -0.936
9 C5 C C7 N Y N 0 0.226 -0.517 0.028
10 O1 O O3 N N N 0 -1.907 -1.465 0.175
11 O O O4 N N N 0 -0.238 -2.923 0.065
12 N N N1 N Y N 0 1.533 -0.733 0.057
13 C C C8 N N N 0 3.875 -0.052 0.03
14 H1 H H1 N N N 0 2.708 2.372 -0.143
15 H2 H H2 N N N 0 0.277 2.876 -0.207
16 H3 H H3 N N N 0 -3.253 2.003 0.732
17 H4 H H4 N N N 0 -0.888 -3.638 0.113
18 H5 H H5 N N N 0 4.224 -0.054 1.063
19 H6 H H6 N N N 0 4.052 -1.031 -0.415
20 H7 H H7 N N N 0 4.417 0.706 -0.535



I7S : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C6 O C doub 1.21 N N
2 O2 C7 O C doub 1.21 N N
3 C6 O C O sing 1.35 N N
4 C6 C5 C C sing 1.48 N N
5 N C5 N C doub 1.33 N Y
6 N C1 N C sing 1.32 N Y
7 C5 C4 C C sing 1.41 N Y
8 C C1 C C sing 1.51 N N
9 C1 C2 C C doub 1.39 N Y
10 C4 C7 C C sing 1.48 N N
11 C4 C3 C C doub 1.4 N Y
12 C7 O3 C O sing 1.35 N N
13 C2 C3 C C sing 1.39 N Y
14 C2 H1 C H sing 1.08 N N
15 C3 H2 C H sing 1.08 N N
16 O3 H3 O H sing 0.97 N N
17 O H4 O H sing 0.97 N N
18 C H5 C H sing 1.09 N N
19 C H6 C H sing 1.09 N N
20 C H7 C H sing 1.09 N N



I7S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I7S 7yy6 Open in New Window Bound ligand 3 1