Chemical Components in the PDB

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4VB : Summary

Code

4VB

One-letter code

X

Molecule name

4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 4-(3-pyridin-4-yl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1H-pyridin-2-one

Formula

C16 H15 N5 O

Formal charge

0

Molecular weight

293.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
SMILES CACTVS 3.385 O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4
Canonical SMILES CACTVS 3.385 O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

IUPAC InChI

InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)

IUPAC InChI key

ALNKCGBLFMOHAW-UHFFFAOYSA-N
4VB

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-04

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned



4VB : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N Y N 0 -2.21 0.914 -0.286
2 C3 C C2 N Y N 0 -0.926 1.159 0.081
3 C11 C C3 N Y N 0 -2.355 -1.583 -0.415
4 C12 C C4 N Y N 0 -3.08 -2.742 -0.23
5 C14 C C5 N Y N 0 -4.916 -1.565 0.528
6 C15 C C6 N Y N 0 -4.261 -0.36 0.383
7 C16 C C7 N N N 0 2.496 0.139 0.324
8 C17 C C8 N N N 0 3.738 0.781 0.133
9 C18 C C9 N N N 0 4.821 0.056 -0.217
10 C20 C C10 N N N 0 3.568 -1.939 -0.216
11 C21 C C11 N N N 0 2.417 -1.233 0.147
12 N1 N N1 N Y N 0 -2.69 2.057 -0.859
13 C4 C C12 N Y N 0 -0.615 2.479 -0.271
14 N5 N N2 N Y N 0 -1.665 3.014 -0.829
15 C6 C C13 N N N 0 0.051 0.224 0.753
16 N7 N N3 N N N 0 1.378 0.865 0.689
17 C8 C C14 N N N 0 1.485 2.293 1.02
18 C9 C C15 N N N 0 0.73 3.119 -0.028
19 N13 N N4 N Y N 0 -4.317 -2.702 0.227
20 C10 C C16 N Y N 0 -2.949 -0.355 -0.104
21 H4 H H4 N N N 0 -4.757 0.567 0.631
22 N19 N N5 N N N 0 4.734 -1.289 -0.389
23 O22 O O1 N N N 0 3.516 -3.149 -0.377
24 H1 H H1 N N N 0 -1.343 -1.624 -0.789
25 H2 H H2 N N N 0 -2.629 -3.695 -0.463
26 H3 H H3 N N N 0 -5.93 -1.579 0.899
27 H5 H H5 N N N 0 3.822 1.85 0.267
28 H6 H H6 N N N 0 5.769 0.552 -0.362
29 H7 H H7 N N N 0 1.48 -1.75 0.286
30 H8 H H8 N N N 0 -3.581 2.184 -1.222
31 H9 H H9 N N N 0 -0.237 0.071 1.793
32 H10 H H10 N N N 0 0.073 -0.731 0.229
33 H11 H H11 N N N 0 1.052 2.471 2.004
34 H12 H H12 N N N 0 2.535 2.586 1.027
35 H13 H H13 N N N 0 1.299 3.138 -0.958
36 H14 H H14 N N N 0 0.59 4.136 0.339
37 H15 H H15 N N N 0 5.526 -1.79 -0.641



4VB : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.53 N N
2 C9 C4 C C sing 1.51 N N
3 C8 N7 C N sing 1.47 N N
4 N5 C4 N C doub 1.3 N Y
5 N5 N1 N N sing 1.4 N Y
6 C4 C3 C C sing 1.4 N Y
7 O22 C20 O C doub 1.22 N N
8 C21 C20 C C sing 1.4 N N
9 C21 C16 C C doub 1.39 N N
10 N7 C16 N C sing 1.38 N N
11 N7 C6 N C sing 1.48 N N
12 N1 C2 N C sing 1.37 N Y
13 C3 C2 C C doub 1.36 N Y
14 C3 C6 C C sing 1.51 N N
15 C20 N19 C N sing 1.35 N N
16 C16 C17 C C sing 1.41 N N
17 C2 C10 C C sing 1.48 N N
18 N19 C18 N C sing 1.36 N N
19 C17 C18 C C doub 1.35 N N
20 C10 C15 C C doub 1.4 N Y
21 C10 C11 C C sing 1.4 N Y
22 C15 C14 C C sing 1.38 N Y
23 C14 N13 C N doub 1.32 N Y
24 C11 C12 C C doub 1.38 N Y
25 C12 N13 C N sing 1.32 N Y
26 C11 H1 C H sing 1.08 N N
27 C12 H2 C H sing 1.08 N N
28 C14 H3 C H sing 1.08 N N
29 C15 H4 C H sing 1.08 N N
30 C17 H5 C H sing 1.08 N N
31 C18 H6 C H sing 1.08 N N
32 C21 H7 C H sing 1.08 N N
33 N1 H8 N H sing 0.97 N N
34 C6 H9 C H sing 1.09 N N
35 C6 H10 C H sing 1.09 N N
36 C8 H11 C H sing 1.09 N N
37 C8 H12 C H sing 1.09 N N
38 C9 H13 C H sing 1.09 N N
39 C9 H14 C H sing 1.09 N N
40 N19 H15 N H sing 0.97 N N



4VB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4VB 5buj Open in New Window Bound ligand 1 1