Chemical Components in the PDB

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7L7 : Summary

Code

7L7

One-letter code

X

Molecule name

methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Formula

C13 H9 F N2 O3 S

Formal charge

0

Molecular weight

292.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
SMILES OpenEye OEToolkits 2.0.6 COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N
Canonical SMILES CACTVS 3.385 COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N

IUPAC InChI

InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-

IUPAC InChI key

HTTRHNVVYSAQQD-WQLSENKSSA-N
7L7

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-18

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned



7L7 : 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 N N 0 -1.257 0.508 0.082
2 C2 C C2 N N N 0 -2.667 0.634 0.012
3 C3 C C3 N N N 0 -0.435 1.68 0.132
4 N4 N N1 N N N 0 0.217 2.609 0.173
5 O5 O O1 N N N 0 -3.366 -0.361 -0.031
6 O6 O O2 N N N 0 -3.235 1.858 -0.007
7 C7 C C4 N N N 0 -4.661 1.911 -0.078
8 C8 C C5 N N N 0 -0.67 -0.759 0.106
9 N9 N N2 N N N 0 0.664 -1.014 0.177
10 C10 C C6 N N N 0 1.106 -2.262 0.2
11 C11 C C7 N N N 0 -0.007 -3.284 0.139
12 S12 S S1 N N N 0 -1.512 -2.258 0.06
13 C13 C C8 N Y N 0 1.576 0.05 0.227
14 C14 C C9 N Y N 0 1.969 0.573 1.451
15 C15 C C10 N Y N 0 2.868 1.621 1.496
16 C16 C C11 N Y N 0 3.376 2.15 0.324
17 C17 C C12 N Y N 0 2.988 1.632 -0.898
18 C18 C C13 N Y N 0 2.093 0.579 -0.95
19 F19 F F1 N N N 0 1.718 0.069 -2.144
20 O20 O O3 N N N 0 2.281 -2.555 0.262
21 H1 H H1 N N N 0 -5.087 1.403 0.788
22 H2 H H2 N N N 0 -4.987 2.951 -0.085
23 H3 H H3 N N N 0 -4.998 1.418 -0.99
24 H4 H H4 N N N 0 0.085 -3.901 -0.754
25 H5 H H5 N N N 0 -0.01 -3.902 1.037
26 H6 H H6 N N N 0 1.572 0.161 2.367
27 H9 H H9 N N N 0 3.388 2.048 -1.811
28 H7 H H7 N N N 0 3.173 2.029 2.449
29 H8 H H8 N N N 0 4.079 2.97 0.363



7L7 : 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 C15 C14 C C doub 1.38 N Y
2 C15 C16 C C sing 1.38 N Y
3 C14 C13 C C sing 1.39 N Y
4 C16 C17 C C doub 1.38 N Y
5 O20 C10 O C doub 1.21 N N
6 C13 N9 C N sing 1.4 N N
7 C13 C18 C C doub 1.39 N Y
8 C10 N9 C N sing 1.32 N N
9 C10 C11 C C sing 1.51 N N
10 C17 C18 C C sing 1.38 N Y
11 N9 C8 N C sing 1.36 N N
12 C18 F19 C F sing 1.35 N N
13 C11 S12 C S sing 1.82 N N
14 N4 C3 N C trip 1.14 N N
15 C8 S12 C S sing 1.72 N N
16 C8 C1 C C doub 1.4 Z N
17 C3 C1 C C sing 1.43 N N
18 C1 C2 C C sing 1.42 N N
19 C2 O5 C O doub 1.22 N N
20 C2 O6 C O sing 1.35 N N
21 O6 C7 O C sing 1.43 N N
22 C7 H1 C H sing 1.09 N N
23 C7 H2 C H sing 1.09 N N
24 C7 H3 C H sing 1.09 N N
25 C11 H4 C H sing 1.09 N N
26 C11 H5 C H sing 1.09 N N
27 C14 H6 C H sing 1.08 N N
28 C15 H7 C H sing 1.08 N N
29 C16 H8 C H sing 1.08 N N
30 C17 H9 C H sing 1.08 N N



7L7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7L7 5h73 Open in New Window Bound ligand 1 1