Chemical Components in the PDB

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4VS : Summary

Code

4VS

One-letter code

X

Molecule name

5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 1.9.2 5-ethyl-2-methyl-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C10 H10 N4 O

Formal charge

0

Molecular weight

202.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c2n(nc1C)C(=O)C=C(N2)CC
SMILES CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1
SMILES OpenEye OEToolkits 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1
Canonical SMILES CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1

IUPAC InChI

InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3

IUPAC InChI key

BEASIHRTQREINR-UHFFFAOYSA-N
4VS

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-08

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned



4VS : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N3 N N1 N N N 0 -2.582 -2.992 -0.119
2 C9 C C1 N N N 0 -2.164 -1.937 -0.077
3 C8 C C2 N Y N 0 -1.637 -0.606 -0.024
4 C6 C C3 N Y N 0 -2.38 0.586 0.124
5 C7 C C4 N N N 0 -3.878 0.679 0.255
6 N2 N N2 N Y N 0 -1.55 1.592 0.129
7 C10 C C5 N Y N 0 -0.295 -0.243 -0.103
8 N1 N N3 N Y N 0 -0.242 1.114 -0.013
9 C5 C C6 N N N 0 0.948 1.745 -0.061
10 O O O1 N N N 0 1.0 2.959 0.019
11 C4 C C7 N N N 0 2.133 0.994 -0.205
12 C1 C C10 N N N 0 3.797 -1.648 0.924
13 N4 N N4 N N N 0 0.856 -0.978 -0.245
14 C3 C C8 N N N 0 2.067 -0.354 -0.292
15 C2 C C9 N N N 0 3.329 -1.163 -0.449
16 H1 H H1 N N N 0 -4.155 0.627 1.308
17 H2 H H2 N N N 0 -4.221 1.625 -0.165
18 H3 H H3 N N N 0 -4.342 -0.147 -0.284
19 H4 H H4 N N N 0 3.09 1.494 -0.244
20 H6 H H6 N N N 0 3.132 -2.023 -1.09
21 H7 H H7 N N N 0 4.104 -0.544 -0.9
22 H8 H H8 N N N 0 4.71 -2.233 0.811
23 H9 H H9 N N N 0 3.994 -0.788 1.565
24 H10 H H10 N N N 0 3.022 -2.267 1.375
25 H5 H H5 N N N 0 0.808 -1.945 -0.31



4VS : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 C9 N C trip 1.14 N N
2 C9 C8 C C sing 1.43 N N
3 C8 C10 C C doub 1.39 N Y
4 C8 C6 C C sing 1.41 N Y
5 C1 C2 C C sing 1.53 N N
6 N4 C10 N C sing 1.37 N N
7 N4 C3 N C sing 1.36 N N
8 C7 C6 C C sing 1.51 N N
9 C10 N1 C N sing 1.36 N Y
10 C2 C3 C C sing 1.51 N N
11 C6 N2 C N doub 1.3 N Y
12 C3 C4 C C doub 1.35 N N
13 N1 N2 N N sing 1.4 N Y
14 N1 C5 N C sing 1.35 N N
15 C4 C5 C C sing 1.41 N N
16 C5 O C O doub 1.22 N N
17 C7 H1 C H sing 1.09 N N
18 C7 H2 C H sing 1.09 N N
19 C7 H3 C H sing 1.09 N N
20 C4 H4 C H sing 1.08 N N
21 C2 H6 C H sing 1.09 N N
22 C2 H7 C H sing 1.09 N N
23 C1 H8 C H sing 1.09 N N
24 C1 H9 C H sing 1.09 N N
25 C1 H10 C H sing 1.09 N N
26 N4 H5 N H sing 0.97 N N



4VS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4VS 5bwt Open in New Window Bound ligand 2 1