Chemical Components in the PDB

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LJV : Summary

Code

LJV

One-letter code

X

Molecule name

6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
OpenEye OEToolkits 2.0.7 6-[(6-chloranyl-2-oxidanylidene-1~{H}-quinolin-3-yl)methylamino]-2-methyl-pyridine-3-carbonitrile

Formula

C17 H13 Cl N4 O

Formal charge

0

Molecular weight

324.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
SMILES CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N
Canonical SMILES CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N

IUPAC InChI

InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)

IUPAC InChI key

BPIFALCAPCGTGS-UHFFFAOYSA-N
LJV

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-27

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned



LJV : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL CL CL1 N N N 0 6.388 2.153 0.058
2 C8 C C1 N Y N 0 5.211 0.882 -0.06
3 C9 C C2 N Y N 0 5.584 -0.358 -0.565
4 C10 C C3 N Y N 0 4.667 -1.381 -0.666
5 O O O1 N N N 0 0.342 -2.89 -0.05
6 C11 C C4 N Y N 0 3.353 -1.173 -0.259
7 N2 N N1 N N N 0 2.414 -2.179 -0.35
8 C12 C C5 N N N 0 1.145 -1.978 0.045
9 C7 C C6 N Y N 0 3.927 1.107 0.351
10 C6 C C7 N Y N 0 2.978 0.084 0.253
11 C5 C C8 N N N 0 1.593 0.292 0.678
12 C4 C C9 N N N 0 0.718 -0.737 0.565
13 C3 C C10 N N N 0 -0.715 -0.556 0.995
14 N1 N N2 N N N 0 -1.531 -0.192 -0.166
15 C2 C C11 N Y N 0 -2.891 0.028 -0.015
16 N N N3 N Y N 0 -3.62 0.357 -1.072
17 C14 C C15 N Y N 0 -4.816 0.112 1.389
18 C1 C C12 N Y N 0 -4.915 0.576 -0.977
19 C C C13 N N N 0 -5.704 0.947 -2.206
20 C13 C C14 N Y N 0 -3.473 -0.106 1.244
21 C15 C C16 N Y N 0 -5.564 0.465 0.254
22 C16 C C17 N N N 0 -6.972 0.702 0.357
23 N3 N N4 N N N 0 -8.09 0.891 0.439
24 H1 H H1 N N N 0 6.604 -0.521 -0.881
25 H5 H H5 N N N 0 1.275 1.245 1.076
26 H2 H H2 N N N 0 4.966 -2.34 -1.061
27 H3 H H3 N N N 0 2.674 -3.044 -0.703
28 H4 H H4 N N N 0 3.645 2.073 0.743
29 H6 H H6 N N N 0 -1.086 -1.488 1.422
30 H7 H H7 N N N 0 -0.772 0.235 1.742
31 H8 H H8 N N N 0 -1.119 -0.104 -1.04
32 H9 H H9 N N N 0 -6.075 0.042 -2.687
33 H10 H H10 N N N 0 -6.545 1.579 -1.921
34 H11 H H11 N N N 0 -5.061 1.49 -2.899
35 H12 H H12 N N N 0 -2.87 -0.379 2.097
36 H13 H H13 N N N 0 -5.291 0.014 2.354



LJV : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C3 N C sing 1.47 N N
2 N1 C2 N C sing 1.39 N N
3 C3 C4 C C sing 1.51 N N
4 C2 N C N doub 1.33 N Y
5 C2 C13 C C sing 1.39 N Y
6 N C1 N C sing 1.32 N Y
7 O C12 O C doub 1.22 N N
8 C13 C14 C C doub 1.37 N Y
9 C1 C C C sing 1.51 N N
10 C1 C15 C C doub 1.4 N Y
11 C4 C12 C C sing 1.41 N N
12 C4 C5 C C doub 1.36 N N
13 C14 C15 C C sing 1.4 N Y
14 C15 C16 C C sing 1.43 N N
15 C12 N2 C N sing 1.34 N N
16 C16 N3 C N trip 1.14 N N
17 C5 C6 C C sing 1.46 N N
18 N2 C11 N C sing 1.38 N N
19 C6 C11 C C doub 1.41 N Y
20 C6 C7 C C sing 1.4 N Y
21 C11 C10 C C sing 1.39 N Y
22 C7 C8 C C doub 1.37 N Y
23 C10 C9 C C doub 1.38 N Y
24 C8 C9 C C sing 1.39 N Y
25 C8 CL C CL sing 1.74 N N
26 C9 H1 C H sing 1.08 N N
27 C10 H2 C H sing 1.08 N N
28 N2 H3 N H sing 0.97 N N
29 C7 H4 C H sing 1.08 N N
30 C5 H5 C H sing 1.08 N N
31 C3 H6 C H sing 1.09 N N
32 C3 H7 C H sing 1.09 N N
33 N1 H8 N H sing 0.97 N N
34 C H9 C H sing 1.09 N N
35 C H10 C H sing 1.09 N N
36 C H11 C H sing 1.09 N N
37 C13 H12 C H sing 1.08 N N
38 C14 H13 C H sing 1.08 N N



LJV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LJV 6o2z Open in New Window Bound ligand 2 1