Chemical Components in the PDB

pdbe.org/chem
spacer

1L7 : Summary

Code

1L7

One-letter code

X

Molecule name

(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6 (E)-2-cyano-N-(phenylmethyl)-3-pyridin-4-yl-prop-2-enamide

Formula

C16 H13 N3 O

Formal charge

0

Molecular weight

263.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2
SMILES CACTVS 3.370 O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N
Canonical SMILES CACTVS 3.370 O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N

IUPAC InChI

InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+

IUPAC InChI key

JGNYTGFSGUFNSH-XNTDXEJSSA-N
1L7

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

2013-03-14

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



1L7 : 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 C01 C C01 N Y N 0 -5.368 1.08 -1.078
2 C02 C C02 N Y N 0 -5.942 1.302 0.16
3 C03 C C03 N Y N 0 -5.439 0.666 1.279
4 C04 C C04 N Y N 0 -4.363 -0.194 1.16
5 C05 C C05 N Y N 0 -3.789 -0.416 -0.078
6 C06 C C06 N Y N 0 -4.295 0.216 -1.198
7 C07 C C07 N N N 0 -2.619 -1.357 -0.208
8 C09 C C09 N N N 0 -0.186 -1.248 -0.127
9 C10 C C10 N N N 0 1.071 -0.495 0.033
10 C11 C C11 N N N 0 1.034 0.916 0.272
11 C13 C C13 N N N 0 2.268 -1.143 -0.041
12 C14 C C14 N Y N 0 3.521 -0.375 -0.038
13 C15 C C15 N Y N 0 4.71 -0.935 0.454
14 C16 C C16 N Y N 0 5.862 -0.174 0.441
15 C18 C C18 N Y N 0 4.76 1.626 -0.494
16 C19 C C19 N Y N 0 3.563 0.94 -0.526
17 H10 H H10 N N N 0 -2.684 -2.125 0.563
18 H11 H H11 N N N 0 -2.639 -1.827 -1.191
19 H12 H H12 N N N 0 -1.395 0.347 0.113
20 H13 H H13 N N N 0 6.782 -0.596 0.817
21 H14 H H14 N N N 0 4.802 2.64 -0.864
22 H15 H H15 N N N 0 2.671 1.41 -0.914
23 H2 H H2 N N N 0 2.296 -2.221 -0.101
24 H4 H H4 N N N 0 4.723 -1.944 0.84
25 H5 H H5 N N N 0 -5.761 1.577 -1.953
26 H6 H H6 N N N 0 -6.783 1.973 0.252
27 H7 H H7 N N N 0 -5.887 0.84 2.246
28 H8 H H8 N N N 0 -3.97 -0.691 2.035
29 H9 H H9 N N N 0 -3.847 0.043 -2.165
30 N08 N N08 N N N 0 -1.37 -0.609 -0.049
31 N12 N N12 N N N 0 1.005 2.036 0.462
32 N17 N N17 N Y N 0 5.854 1.06 -0.023
33 O20 O O20 N N N 0 -0.155 -2.447 -0.33



1L7 : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C doub 1.38 N Y
2 C16 N17 C N sing 1.32 N Y
3 C15 C14 C C sing 1.4 N Y
4 N17 C18 N C doub 1.32 N Y
5 C18 C19 C C sing 1.38 N Y
6 C14 C19 C C doub 1.4 N Y
7 C14 C13 C C sing 1.47 N N
8 C13 C10 C C doub 1.36 E N
9 O20 C09 O C doub 1.22 N N
10 C10 C09 C C sing 1.47 N N
11 C10 C11 C C sing 1.43 N N
12 C09 N08 C N sing 1.35 N N
13 N08 C07 N C sing 1.46 N N
14 C07 C05 C C sing 1.51 N N
15 C11 N12 C N trip 1.14 N N
16 C05 C06 C C doub 1.38 N Y
17 C05 C04 C C sing 1.38 N Y
18 C06 C01 C C sing 1.38 N Y
19 C04 C03 C C doub 1.38 N Y
20 C01 C02 C C doub 1.38 N Y
21 C03 C02 C C sing 1.38 N Y
22 C13 H2 C H sing 1.08 N N
23 C15 H4 C H sing 1.08 N N
24 C01 H5 C H sing 1.08 N N
25 C02 H6 C H sing 1.08 N N
26 C03 H7 C H sing 1.08 N N
27 C04 H8 C H sing 1.08 N N
28 C06 H9 C H sing 1.08 N N
29 C07 H10 C H sing 1.09 N N
30 C07 H11 C H sing 1.09 N N
31 N08 H12 N H sing 0.97 N N
32 C16 H13 C H sing 1.08 N N
33 C18 H14 C H sing 1.08 N N
34 C19 H15 C H sing 1.08 N N



1L7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1L7 4jin Open in New Window Bound ligand 1 1