Chemical Components in the PDB

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PW1 : Summary

Code

PW1

One-letter code

X

Molecule name

[2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,4-difluoro-3-phenoxyphenyl)methanaminium
OpenEye OEToolkits 1.9.2 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium

Formula

C13 H12 F2 N O

Formal charge

1

Molecular weight

236.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+]
SMILES CACTVS 3.385 [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F
Canonical SMILES CACTVS 3.385 [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F

IUPAC InChI

InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1

IUPAC InChI key

OPHNCLQYKIKHON-UHFFFAOYSA-O
PW1

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



PW1 : 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 C6 C C6 N Y N 0 2.82 -0.989 0.639
2 C5 C C5 N Y N 0 1.888 -2.007 0.728
3 C4 C C4 N Y N 0 0.652 -1.87 0.123
4 F F F N N N 0 -0.259 -2.864 0.211
5 C3 C C3 N Y N 0 0.347 -0.708 -0.576
6 C8 C C8 N Y N 0 1.286 0.311 -0.664
7 C7 C C7 N Y N 0 2.52 0.168 -0.056
8 C2 C C2 N N N 0 3.539 1.274 -0.15
9 N3 N N3 N N N 1 3.218 2.32 0.83
10 C13 C C13 N Y N 0 -4.153 0.707 -0.277
11 C12 C C12 N Y N 0 -3.131 0.144 -1.016
12 C11 C C11 N Y N 0 -1.874 -0.017 -0.449
13 C10 C C10 N Y N 0 -1.649 0.389 0.859
14 O12 O O12 N N N 0 -0.867 -0.571 -1.173
15 C9 C C9 N Y N 0 -2.675 0.951 1.593
16 F2 F F2 N N N 0 0.994 1.442 -1.343
17 C14 C C14 N Y N 0 -3.926 1.11 1.026
18 H21 H H21 N N N 0 4.531 0.873 0.058
19 H22 H H22 N N N 0 3.522 1.699 -1.154
20 H6 H H6 N N N 0 3.783 -1.097 1.116
21 H5 H H5 N N N 0 2.125 -2.91 1.271
22 H12 H H12 N N N 0 -3.309 -0.171 -2.033
23 H13 H H13 N N N 0 -5.13 0.837 -0.72
24 H14 H H14 N N N 0 -4.726 1.554 1.6
25 H9 H H9 N N N 0 -2.5 1.266 2.611
26 H10 H H10 N N N 0 -0.672 0.264 1.303
27 H31 H H31 N N N 0 2.3 2.691 0.637
28 H32 H H32 N N N 0 3.234 1.927 1.759
29 H33 H H33 N N N 0 3.901 3.061 0.766



PW1 : 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 C6 C5 C C sing 1.38 N Y
2 C6 C7 C C doub 1.38 N Y
3 C5 C4 C C doub 1.38 N Y
4 C4 F C F sing 1.35 N N
5 C4 C3 C C sing 1.39 N Y
6 C3 C8 C C doub 1.39 N Y
7 C3 O12 C O sing 1.36 N N
8 C8 C7 C C sing 1.38 N Y
9 C8 F2 C F sing 1.35 N N
10 C7 C2 C C sing 1.51 N N
11 C2 N3 C N sing 1.47 N N
12 C9 C10 C C doub 1.38 N Y
13 C9 C14 C C sing 1.38 N Y
14 C10 C11 C C sing 1.39 N Y
15 C11 C12 C C doub 1.39 N Y
16 C11 O12 C O sing 1.36 N N
17 C12 C13 C C sing 1.38 N Y
18 C13 C14 C C doub 1.38 N Y
19 C2 H21 C H sing 1.09 N N
20 C2 H22 C H sing 1.09 N N
21 N3 H31 N H sing 1.01 N N
22 N3 H32 N H sing 1.01 N N
23 N3 H33 N H sing 1.01 N N
24 C6 H6 C H sing 1.08 N N
25 C5 H5 C H sing 1.08 N N
26 C12 H12 C H sing 1.08 N N
27 C13 H13 C H sing 1.08 N N
28 C9 H9 C H sing 1.08 N N
29 C10 H10 C H sing 1.08 N N
30 C14 H14 C H sing 1.08 N N



PW1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PW1 4b76 Open in New Window Bound ligand 2 1