Chemical Components in the PDB

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6UW : Summary

Code

6UW

One-letter code

X

Molecule name

2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid

Formula

C16 H11 Cl F N O3

Formal charge

0

Molecular weight

319.715 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F

IUPAC InChI

InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)

IUPAC InChI key

FOKWRONEBQFTDW-UHFFFAOYSA-N
6UW

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-29

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned



6UW : 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 C10 C C1 N N N 0 -0.848 -0.352 0.705
2 O11 O O1 N N N 0 -0.89 -1.545 0.93
3 C13 C C2 N N N 0 -0.12 1.808 0.537
4 C15 C C3 N Y N 0 2.418 -0.414 0.371
5 C14 C C4 N N N 0 1.499 -0.001 1.491
6 C16 C C5 N Y N 0 3.254 0.517 -0.217
7 C17 C C6 N Y N 0 4.098 0.137 -1.246
8 C01 C C7 N Y N 0 -3.677 2.385 -0.861
9 C02 C C8 N Y N 0 -2.393 2.727 -0.468
10 C03 C C9 N Y N 0 -1.541 1.765 0.031
11 C04 C C10 N Y N 0 -1.96 0.442 0.146
12 C05 C C11 N Y N 0 -3.264 0.095 -0.254
13 C06 C C12 N Y N 0 -4.114 1.078 -0.756
14 C07 C C13 N N N 0 -3.73 -1.304 -0.141
15 O08 O O2 N N N 0 -4.979 -1.63 -0.524
16 O09 O O3 N N N 0 -2.987 -2.158 0.297
17 N12 N N1 N N N 0 0.216 0.437 0.935
18 C18 C C14 N Y N 0 4.105 -1.173 -1.687
19 C19 C C15 N Y N 0 3.27 -2.105 -1.1
20 C20 C C16 N Y N 0 2.43 -1.728 -0.067
21 F21 F F1 N N N 0 1.614 -2.638 0.508
22 CL CL CL1 N N N 0 3.245 2.163 0.335
23 H1 H H1 N N N 0 0.551 2.144 -0.254
24 H2 H H2 N N N 0 -0.05 2.476 1.395
25 H3 H H3 N N N 0 1.336 -0.847 2.158
26 H4 H H4 N N N 0 1.952 0.819 2.049
27 H5 H H5 N N N 0 4.751 0.865 -1.706
28 H6 H H6 N N N 0 -4.339 3.144 -1.25
29 H7 H H7 N N N 0 -2.059 3.75 -0.553
30 H8 H H8 N N N 0 -5.116 0.819 -1.064
31 H9 H H9 N N N 0 -5.239 -2.557 -0.432
32 H10 H H10 N N N 0 4.764 -1.468 -2.491
33 H11 H H11 N N N 0 3.28 -3.129 -1.442



6UW : 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 O09 C07 O C doub 1.21 N N
2 C06 C01 C C doub 1.38 N Y
3 C06 C05 C C sing 1.39 N Y
4 C01 C02 C C sing 1.39 N Y
5 C07 C05 C C sing 1.48 N N
6 C07 O08 C O sing 1.35 N N
7 C02 C03 C C doub 1.38 N Y
8 C05 C04 C C doub 1.41 N Y
9 C03 C04 C C sing 1.39 N Y
10 C03 C13 C C sing 1.51 N N
11 C04 C10 C C sing 1.48 N N
12 C10 O11 C O doub 1.21 N N
13 C10 N12 C N sing 1.34 N N
14 C13 N12 C N sing 1.47 N N
15 N12 C14 N C sing 1.47 N N
16 F21 C20 F C sing 1.35 N N
17 C19 C20 C C doub 1.38 N Y
18 C19 C18 C C sing 1.38 N Y
19 C20 C15 C C sing 1.39 N Y
20 C18 C17 C C doub 1.38 N Y
21 C15 C14 C C sing 1.51 N N
22 C15 C16 C C doub 1.38 N Y
23 C17 C16 C C sing 1.38 N Y
24 C16 CL C CL sing 1.74 N N
25 C13 H1 C H sing 1.09 N N
26 C13 H2 C H sing 1.09 N N
27 C14 H3 C H sing 1.09 N N
28 C14 H4 C H sing 1.09 N N
29 C17 H5 C H sing 1.08 N N
30 C01 H6 C H sing 1.08 N N
31 C02 H7 C H sing 1.08 N N
32 C06 H8 C H sing 1.08 N N
33 O08 H9 O H sing 0.97 N N
34 C18 H10 C H sing 1.08 N N
35 C19 H11 C H sing 1.08 N N



6UW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6UW 5le1 Open in New Window Bound ligand 1 1