Chemical Components in the PDB

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7MW : Summary

Code

7MW

One-letter code

X

Molecule name

methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate

Formula

C9 H11 N O3

Formal charge

0

Molecular weight

181.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)OC
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1cc([nH]c1)C(=O)OC
Canonical SMILES CACTVS 3.385 CCC(=O)c1c[nH]c(c1)C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1cc([nH]c1)C(=O)OC

IUPAC InChI

InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3

IUPAC InChI key

GMDIDIYLWBUNEW-UHFFFAOYSA-N
7MW

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-21

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned



7MW : 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 C01 C C1 N N N 0 5.009 -0.002 0.004
2 C02 C C2 N N N 0 3.657 0.713 0.004
3 C03 C C3 N N N 0 2.548 -0.308 -0.001
4 O04 O O1 N N N 0 2.814 -1.491 -0.004
5 C05 C C4 N Y N 0 1.149 0.13 -0.001
6 C06 C C5 N Y N 0 0.694 1.44 -0.003
7 N07 N N1 N Y N 0 -0.647 1.421 -0.002
8 C08 C C6 N Y N 0 -1.084 0.114 0.0
9 C09 C C7 N Y N 0 0.006 -0.705 -0.005
10 C10 C C8 N N N 0 -2.485 -0.322 0.001
11 O11 O O2 N N N 0 -2.752 -1.509 0.004
12 O12 O O3 N N N 0 -3.476 0.592 0.0
13 C13 C C9 N N N 0 -4.838 0.088 0.002
14 H1 H H1 N N N 0 5.089 -0.629 0.892
15 H2 H H2 N N N 0 5.091 -0.623 -0.888
16 H3 H H3 N N N 0 5.811 0.736 0.007
17 H4 H H4 N N N 0 3.575 1.334 0.897
18 H5 H H5 N N N 0 3.577 1.341 -0.883
19 H6 H H6 N N N 0 1.314 2.324 -0.004
20 H7 H H7 N N N 0 -1.219 2.204 -0.003
21 H8 H H8 N N N 0 -0.001 -1.785 -0.009
22 H9 H H9 N N N 0 -5.001 -0.521 -0.887
23 H10 H H10 N N N 0 -5.0 -0.518 0.893
24 H11 H H11 N N N 0 -5.535 0.926 0.001



7MW : 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 C01 C02 C C sing 1.53 N N
2 O04 C03 O C doub 1.21 N N
3 C02 C03 C C sing 1.51 N N
4 C03 C05 C C sing 1.47 N N
5 C05 C09 C C sing 1.42 N Y
6 C05 C06 C C doub 1.39 N Y
7 C09 C08 C C doub 1.36 N Y
8 C06 N07 C N sing 1.34 N Y
9 C08 N07 C N sing 1.38 N Y
10 C08 C10 C C sing 1.47 N N
11 O11 C10 O C doub 1.22 N N
12 C10 O12 C O sing 1.35 N N
13 O12 C13 O C sing 1.45 N N
14 C01 H1 C H sing 1.09 N N
15 C01 H2 C H sing 1.09 N N
16 C01 H3 C H sing 1.09 N N
17 C02 H4 C H sing 1.09 N N
18 C02 H5 C H sing 1.09 N N
19 C06 H6 C H sing 1.08 N N
20 N07 H7 N H sing 0.97 N N
21 C09 H8 C H sing 1.08 N N
22 C13 H9 C H sing 1.09 N N
23 C13 H10 C H sing 1.09 N N
24 C13 H11 C H sing 1.09 N N



7MW : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
7MW 5mgf Open in New Window Bound ligand 1 1
7MW 5mgk Open in New Window Bound ligand 1 1