Chemical Components in the PDB

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LE8 : Summary

Code

LE8

One-letter code

X

Molecule name

2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
OpenEye OEToolkits 2.0.7 4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]-2-chloranyl-benzenecarbonitrile

Formula

C17 H10 Cl F2 N3 O

Formal charge

0

Molecular weight

345.731 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
SMILES CACTVS 3.385 Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F
Canonical SMILES CACTVS 3.385 Fc1cccc(F)c1Cc2oc(Nc3ccc(C#N)c(Cl)c3)nc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)Cc2cnc(o2)Nc3ccc(c(c3)Cl)C#N)F

IUPAC InChI

InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)

IUPAC InChI key

XMNGPECGUKASMW-UHFFFAOYSA-N
LE8

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2023-03-10

Status

Released

Obsoleted

Not Assigned



LE8 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -4.506 -0.715 -0.818
2 C2 C C2 N Y N 0 -4.087 0.001 0.289
3 C3 C C3 N N N 0 -3.373 -0.701 1.416
4 C4 C C4 N Y N 0 -1.888 -0.685 1.157
5 C5 C C5 N Y N 0 -1.022 0.26 1.552
6 C6 C C6 N Y N 0 0.103 -1.235 0.478
7 C7 C C7 N Y N 0 2.422 -1.359 -0.147
8 C8 C C8 N Y N 0 3.547 -2.179 -0.133
9 C9 C C9 N Y N 0 4.806 -1.624 -0.177
10 C10 C C10 N Y N 0 4.954 -0.235 -0.236
11 C11 C C11 N N N 0 6.263 0.346 -0.283
12 C12 C C12 N Y N 0 3.822 0.586 -0.25
13 C13 C C13 N Y N 0 2.564 0.023 -0.205
14 C14 C C14 N Y N 0 -4.323 1.363 0.361
15 C15 C C15 N Y N 0 -4.978 2.008 -0.674
16 F2 F F2 N N N 0 -3.914 2.064 1.442
17 C16 C C16 N Y N 0 -5.397 1.291 -1.78
18 C17 C C17 N Y N 0 -5.157 -0.068 -1.855
19 F1 F F1 N N N 0 -4.276 -2.044 -0.89
20 N1 N N1 N Y N 0 0.203 -0.099 1.123
21 N2 N N2 N N N 0 1.149 -1.925 -0.108
22 H1 H H1 N N N 0 -3.584 -0.189 2.355
23 N3 N N3 N N N 0 7.3 0.806 -0.32
24 O1 O O1 N Y N 0 -1.182 -1.623 0.489
25 CL1 CL CL1 N N N 0 4.0 2.312 -0.324
26 H2 H H2 N N N 0 -3.72 -1.732 1.479
27 H3 H H3 N N N 0 -1.264 1.15 2.114
28 H5 H H4 N N N 0 3.432 -3.251 -0.087
29 H6 H H5 N N N 0 5.678 -2.261 -0.166
30 H7 H H6 N N N 0 1.689 0.656 -0.216
31 H8 H H7 N N N 0 -5.162 3.07 -0.618
32 H9 H H8 N N N 0 -5.908 1.795 -2.587
33 H10 H H9 N N N 0 -5.48 -0.626 -2.721
34 H4 H H10 N N N 0 0.997 -2.803 -0.491



LE8 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C doub 1.38 N Y
2 C8 C7 C C sing 1.39 N Y
3 N1 C6 N C doub 1.31 N Y
4 N1 C5 N C sing 1.35 N Y
5 N2 C6 N C sing 1.38 N N
6 N2 C7 N C sing 1.39 N N
7 C9 C10 C C sing 1.4 N Y
8 C6 O1 C O sing 1.34 N Y
9 C7 C13 C C doub 1.39 N Y
10 C5 C4 C C doub 1.34 N Y
11 C10 C11 C C sing 1.43 N N
12 C10 C12 C C doub 1.4 N Y
13 O1 C4 O C sing 1.35 N Y
14 C13 C12 C C sing 1.38 N Y
15 C11 N3 C N trip 1.14 N N
16 C4 C3 C C sing 1.51 N N
17 C12 CL1 C CL sing 1.74 N N
18 F2 C14 F C sing 1.35 N N
19 C3 C2 C C sing 1.51 N N
20 C14 C2 C C doub 1.38 N Y
21 C14 C15 C C sing 1.38 N Y
22 C2 C1 C C sing 1.38 N Y
23 C15 C16 C C doub 1.38 N Y
24 C1 F1 C F sing 1.35 N N
25 C1 C17 C C doub 1.38 N Y
26 C16 C17 C C sing 1.38 N Y
27 C3 H1 C H sing 1.09 N N
28 C3 H2 C H sing 1.09 N N
29 C5 H3 C H sing 1.08 N N
30 C8 H5 C H sing 1.08 N N
31 C9 H6 C H sing 1.08 N N
32 C13 H7 C H sing 1.08 N N
33 C15 H8 C H sing 1.08 N N
34 C16 H9 C H sing 1.08 N N
35 C17 H10 C H sing 1.08 N N
36 N2 H4 N H sing 0.97 N N



LE8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LE8 7u5z Open in New Window Bound ligand 1 1