Chemical Components in the PDB

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BOQ : Summary

Code

BOQ

One-letter code

X

Molecule name

ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate

Formula

C12 H19 N O3

Formal charge

0

Molecular weight

225.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1cc(oc1CN)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1cc(oc1CN)C(C)(C)C
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cc(oc1CN)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1cc(oc1CN)C(C)(C)C

IUPAC InChI

InChI=1S/C12H19NO3/c1-5-15-11(14)8-6-10(12(2,3)4)16-9(8)7-13/h6H,5,7,13H2,1-4H3

IUPAC InChI key

JXCNRNVAFQVPDO-UHFFFAOYSA-N
BOQ

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned



BOQ : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 1.948 0.135 0.134
2 C6 C C2 N N N 0 0.309 2.79 0.463
3 C7 C C3 N Y N 0 -1.708 -0.237 0.048
4 C13 C C4 N N N 0 -3.144 -1.98 1.073
5 C15 C C5 N N N 0 -4.169 0.067 0.074
6 C16 C C6 N N N 0 4.437 -2.568 -0.199
7 C12 C C7 N N N 0 3.973 -1.122 -0.016
8 O8 O O1 N N N 0 2.522 -1.075 -0.018
9 O9 O O2 N N N 0 2.642 1.124 0.265
10 C1 C C8 N Y N 0 0.481 0.259 0.135
11 C3 C C9 N Y N 0 -0.503 -0.823 -0.016
12 C11 C C10 N N N 0 -3.033 -0.949 -0.052
13 C14 C C11 N N N 0 -3.129 -1.658 -1.405
14 O5 O O3 N Y N 0 -1.547 1.084 0.222
15 C2 C C12 N Y N 0 -0.25 1.403 0.276
16 N10 N N1 N N N 0 0.506 3.42 -0.85
17 H1 H H1 N N N 0 -0.387 3.387 1.052
18 H2 H H2 N N N 0 1.265 2.729 0.983
19 H3 H H3 N N N 0 -4.101 -2.495 1.0
20 H4 H H4 N N N 0 -2.334 -2.704 0.983
21 H5 H H5 N N N 0 -3.075 -1.475 2.036
22 H6 H H6 N N N 0 -4.1 0.572 1.038
23 H7 H H7 N N N 0 -4.09 0.802 -0.728
24 H8 H H8 N N N 0 -5.127 -0.448 0.001
25 H9 H H9 N N N 0 4.063 -2.952 -1.148
26 H10 H H10 N N N 0 5.526 -2.603 -0.197
27 H11 H H11 N N N 0 4.052 -3.179 0.618
28 H12 H H12 N N N 0 4.347 -0.737 0.933
29 H13 H H13 N N N 0 4.357 -0.51 -0.832
30 H14 H H14 N N N 0 -0.298 -1.875 -0.15
31 H15 H H15 N N N 0 -4.087 -2.173 -1.477
32 H16 H H16 N N N 0 -3.05 -0.923 -2.206
33 H17 H H17 N N N 0 -2.32 -2.382 -1.494
34 H18 H H18 N N N 0 0.881 4.351 -0.752
35 H19 H H19 N N N 0 1.097 2.852 -1.438



BOQ : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C11 C C sing 1.53 N N
2 C13 C11 C C sing 1.53 N N
3 C14 C11 C C sing 1.53 N N
4 C11 C7 C C sing 1.51 N N
5 C7 O5 C O sing 1.34 N Y
6 C7 C3 C C doub 1.34 N Y
7 O5 C2 O C sing 1.34 N Y
8 C3 C1 C C sing 1.47 N Y
9 C2 C1 C C doub 1.36 N Y
10 C2 C6 C C sing 1.51 N N
11 C1 C4 C C sing 1.47 N N
12 C6 N10 C N sing 1.47 N N
13 C4 O8 C O sing 1.35 N N
14 C4 O9 C O doub 1.22 N N
15 O8 C12 O C sing 1.45 N N
16 C16 C12 C C sing 1.53 N N
17 C6 H1 C H sing 1.09 N N
18 C6 H2 C H sing 1.09 N N
19 C13 H3 C H sing 1.09 N N
20 C13 H4 C H sing 1.09 N N
21 C13 H5 C H sing 1.09 N N
22 C15 H6 C H sing 1.09 N N
23 C15 H7 C H sing 1.09 N N
24 C15 H8 C H sing 1.09 N N
25 C16 H9 C H sing 1.09 N N
26 C16 H10 C H sing 1.09 N N
27 C16 H11 C H sing 1.09 N N
28 C12 H12 C H sing 1.09 N N
29 C12 H13 C H sing 1.09 N N
30 C3 H14 C H sing 1.08 N N
31 C14 H15 C H sing 1.09 N N
32 C14 H16 C H sing 1.09 N N
33 C14 H17 C H sing 1.09 N N
34 N10 H18 N H sing 1.01 N N
35 N10 H19 N H sing 1.01 N N



BOQ : Used in PDB Entries

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