Chemical Components in the PDB

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PQZ : Summary

Code

PQZ

One-letter code

X

Molecule name

1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1CC2CC2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1CC2CC2)C)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(C(O)=O)c(C)n1CC2CC2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(n1CC2CC2)C)C(=O)O

IUPAC InChI

InChI=1S/C11H15NO2/c1-7-5-10(11(13)14)8(2)12(7)6-9-3-4-9/h5,9H,3-4,6H2,1-2H3,(H,13,14)

IUPAC InChI key

IRPSDSAYDMWHCN-UHFFFAOYSA-N
PQZ

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-27

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



PQZ : 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 C1 C C1 N Y N 0 0.1 1.659 0.116
2 C2 C C2 N Y N 0 -1.214 1.563 -0.152
3 C3 C C3 N Y N 0 -1.566 0.148 0.009
4 C4 C C4 N Y N 0 -0.401 -0.495 0.368
5 C5 C C5 N N N 0 1.978 0.131 0.771
6 C6 C C6 N N N 0 2.761 -0.208 -0.499
7 C7 C C7 N N N 0 4.268 -0.43 -0.362
8 C8 C C8 N N N 0 3.339 -1.619 -0.618
9 C9 C C9 N N N 0 -0.253 -1.969 0.643
10 C10 C C10 N N N 0 -2.892 -0.461 -0.177
11 N N N1 N Y N 0 0.585 0.421 0.423
12 C C C11 N N N 0 0.91 2.93 0.078
13 O O O1 N N N 0 -3.041 -1.656 -0.009
14 O1 O O2 N N N 0 -3.942 0.305 -0.532
15 H1 H H1 N N N 0 -1.878 2.368 -0.43
16 H2 H H2 N N N 0 2.012 -0.716 1.455
17 H3 H H3 N N N 0 2.422 1.003 1.25
18 H4 H H4 N N N 0 2.404 0.268 -1.413
19 H5 H H5 N N N 0 4.903 -0.101 -1.185
20 H6 H H6 N N N 0 4.702 -0.335 0.634
21 H7 H H7 N N N 0 3.162 -2.307 0.209
22 H8 H H8 N N N 0 3.363 -2.072 -1.609
23 H9 H H9 N N N 0 -0.425 -2.16 1.702
24 H10 H H10 N N N 0 -0.98 -2.524 0.05
25 H11 H H11 N N N 0 0.754 -2.289 0.375
26 H12 H H12 N N N 0 0.891 3.402 1.061
27 H13 H H13 N N N 0 1.939 2.697 -0.193
28 H14 H H14 N N N 0 0.484 3.61 -0.66
29 H15 H H15 N N N 0 -4.794 -0.14 -0.642



PQZ : 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 C7 C C sing 1.53 N N
2 C8 C6 C C sing 1.53 N N
3 C7 C6 C C sing 1.53 N N
4 C6 C5 C C sing 1.53 N N
5 C9 C4 C C sing 1.51 N N
6 O C10 O C doub 1.22 N N
7 C4 N C N sing 1.35 N Y
8 C4 C3 C C doub 1.38 N Y
9 C5 N C N sing 1.46 N N
10 C10 C3 C C sing 1.47 N N
11 C10 O1 C O sing 1.35 N N
12 N C1 N C sing 1.36 N Y
13 C3 C2 C C sing 1.47 N Y
14 C1 C2 C C doub 1.34 N Y
15 C1 C C C sing 1.51 N N
16 C2 H1 C H sing 1.08 N N
17 C5 H2 C H sing 1.09 N N
18 C5 H3 C H sing 1.09 N N
19 C6 H4 C H sing 1.09 N N
20 C7 H5 C H sing 1.09 N N
21 C7 H6 C H sing 1.09 N N
22 C8 H7 C H sing 1.09 N N
23 C8 H8 C H sing 1.09 N N
24 C9 H9 C H sing 1.09 N N
25 C9 H10 C H sing 1.09 N N
26 C9 H11 C H sing 1.09 N N
27 C H12 C H sing 1.09 N N
28 C H13 C H sing 1.09 N N
29 C H14 C H sing 1.09 N N
30 O1 H15 O H sing 0.97 N N



PQZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PQZ 6yuw Open in New Window Bound ligand 1 1