Chemical Components in the PDB

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1WU : Summary

Code

1WU

One-letter code

X

Molecule name

6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol

Synonyms

6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol
OpenEye OEToolkits 1.7.6 [3-fluoranyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

Formula

C14 H13 B F N O3

Formal charge

0

Molecular weight

273.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN
SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O
Canonical SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O

IUPAC InChI

InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2

IUPAC InChI key

TUWUQFIFQVYZSK-UHFFFAOYSA-N
1WU

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-12

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned



1WU : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F7 F F7 N N N 0 2.888 -2.262 -1.428
2 C3 C C3 N Y N 0 2.746 -1.174 -0.639
3 C5 C C5 N Y N 0 3.852 -0.421 -0.292
4 C6 C C6 N Y N 0 3.706 0.692 0.516
5 C8 C C8 N N N 0 4.913 1.512 0.892
6 N9 N N9 N N N 0 5.119 2.568 -0.108
7 C4 C C4 N Y N 0 2.455 1.054 0.978
8 C2 C C2 N Y N 0 1.345 0.305 0.635
9 C1 C C1 N Y N 0 1.487 -0.808 -0.18
10 O10 O O10 N N N 0 0.397 -1.546 -0.519
11 C15 C C15 N Y N 0 -0.814 -1.15 -0.047
12 C13 C C13 N Y N 0 -1.59 -0.267 -0.783
13 C16 C C16 N Y N 0 -1.278 -1.633 1.169
14 C14 C C14 N Y N 0 -2.51 -1.234 1.655
15 C12 C C12 N Y N 0 -3.287 -0.351 0.932
16 C18 C C18 N N N 0 -4.641 0.255 1.191
17 O19 O O19 N N N 0 -4.989 1.115 0.108
18 B17 B B17 N N N 0 -3.934 1.102 -0.844
19 C11 C C11 N Y N 0 -2.828 0.133 -0.293
20 O20 O O20 N N N 0 -3.89 1.826 -2.065
21 H1 H H1 N N N 0 4.831 -0.702 -0.652
22 H2 H H2 N N N 0 4.754 1.964 1.871
23 H3 H H3 N N N 0 5.793 0.869 0.928
24 H4 H H4 N N N 0 4.293 3.139 -0.206
25 H5 H H5 N N N 0 5.923 3.132 0.123
26 H7 H H7 N N N 0 2.344 1.924 1.609
27 H8 H H8 N N N 0 0.368 0.589 0.997
28 H9 H H9 N N N 0 -1.235 0.108 -1.731
29 H10 H H10 N N N 0 -0.674 -2.323 1.739
30 H11 H H11 N N N 0 -2.865 -1.613 2.602
31 H12 H H12 N N N 0 -5.384 -0.538 1.28
32 H13 H H13 N N N 0 -4.673 2.369 -2.229
33 H6 H H6 N N N 0 -4.61 0.83 2.117



1WU : 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 N9 C8 N C sing 1.47 N N
2 C8 C6 C C sing 1.51 N N
3 C4 C6 C C doub 1.38 N Y
4 C4 C2 C C sing 1.38 N Y
5 C6 C5 C C sing 1.38 N Y
6 C2 C1 C C doub 1.39 N Y
7 C5 C3 C C doub 1.38 N Y
8 C1 C3 C C sing 1.39 N Y
9 C1 O10 C O sing 1.36 N N
10 C3 F7 C F sing 1.35 N N
11 O10 C15 O C sing 1.36 N N
12 C15 C13 C C doub 1.39 N Y
13 C15 C16 C C sing 1.39 N Y
14 C13 C11 C C sing 1.39 N Y
15 O20 B17 O B sing 1.42 N N
16 C16 C14 C C doub 1.38 N Y
17 C11 B17 C B sing 1.57 N N
18 C11 C12 C C doub 1.39 N Y
19 B17 O19 B O sing 1.42 N N
20 C14 C12 C C sing 1.38 N Y
21 C12 C18 C C sing 1.51 N N
22 O19 C18 O C sing 1.43 N N
23 C5 H1 C H sing 1.08 N N
24 C8 H2 C H sing 1.09 N N
25 C8 H3 C H sing 1.09 N N
26 N9 H4 N H sing 1.01 N N
27 N9 H5 N H sing 1.01 N N
28 C4 H7 C H sing 1.08 N N
29 C2 H8 C H sing 1.08 N N
30 C13 H9 C H sing 1.08 N N
31 C16 H10 C H sing 1.08 N N
32 C14 H11 C H sing 1.08 N N
33 C18 H12 C H sing 1.09 N N
34 O20 H13 O H sing 0.97 N N
35 C18 H6 C H sing 1.09 N N



1WU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1WU 4l6q Open in New Window Bound ligand 2 1