Chemical Components in the PDB

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0OV : Summary

Code

0OV

One-letter code

X

Molecule name

[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
OpenEye OEToolkits 1.7.6 2-[4-azanyl-2-[(1S,2R)-2-methylcyclohexyl]oxy-5-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]ethanenitrile

Formula

C16 H19 N5 O2

Formal charge

0

Molecular weight

313.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N
SMILES CACTVS 3.370 C[CH]1CCCC[CH]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
SMILES OpenEye OEToolkits 1.7.6 CC1CCCCC1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N
Canonical SMILES CACTVS 3.370 C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N

IUPAC InChI

InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1

IUPAC InChI key

MZUFVSMPTFUMGZ-PWSUYJOCSA-N
0OV

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



0OV : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -3.53 -0.815 2.295
2 C11 C C11 N Y N 0 -0.563 0.151 0.025
3 C13 C C13 N Y N 0 0.886 1.921 0.356
4 C15 C C15 N Y N 0 1.954 1.067 0.03
5 C16 C C16 N N N 0 3.347 1.523 0.02
6 C18 C C18 N N N 0 4.346 0.577 -0.324
7 C19 C C19 N N N 0 3.998 -0.688 -0.631
8 C2 C C2 R N N 0 -4.026 -0.117 1.027
9 C21 C C21 N N N 0 2.414 -2.507 -0.968
10 C22 C C22 N N N 0 2.443 -3.332 0.251
11 C24 C C24 N Y N 0 1.678 -0.273 -0.297
12 C4 C C4 N N N 0 -4.586 -1.159 0.056
13 C5 C C5 N N N 0 -5.082 -0.461 -1.211
14 C6 C C6 N N N 0 -3.919 0.281 -1.874
15 C7 C C7 N N N 0 -3.36 1.323 -0.903
16 C8 C C8 S N N 0 -2.864 0.625 0.365
17 H1 H H1 N N N 0 3.161 -2.872 -1.672
18 H10 H H10 N N N 0 -3.132 -0.073 2.986
19 H11 H H11 N N N 0 -4.359 -1.343 2.766
20 H12 H H12 N N N 0 -5.866 0.251 -0.951
21 H13 H H13 N N N 0 -5.481 -1.203 -1.903
22 H14 H H14 N N N 0 -2.531 1.851 -1.375
23 H15 H H15 N N N 0 -4.143 2.035 -0.643
24 H16 H H16 N N N 0 -2.465 1.367 1.056
25 H17 H H17 N N N 0 2.013 3.593 0.692
26 H18 H H18 N N N 0 0.362 3.82 0.906
27 H19 H H19 N N N 0 4.776 -1.391 -0.89
28 H2 H H2 N N N 0 1.425 -2.566 -1.423
29 H3 H H3 N N N 0 5.385 0.872 -0.344
30 H4 H H4 N N N 0 -3.136 -0.431 -2.134
31 H5 H H5 N N N 0 -4.273 0.779 -2.777
32 H6 H H6 N N N 0 -3.802 -1.87 -0.204
33 H7 H H7 N N N 0 -5.414 -1.687 0.528
34 H8 H H8 N N N 0 -4.81 0.595 1.287
35 H9 H H9 N N N 0 -2.747 -1.527 2.034
36 N12 N N12 N Y N 0 -0.347 1.421 0.339
37 N14 N N14 N N N 0 1.109 3.242 0.684
38 N20 N N20 N N N 0 2.709 -1.114 -0.622
39 N23 N N23 N N N 0 2.466 -3.969 1.191
40 N25 N N25 N Y N 0 0.413 -0.684 -0.287
41 O10 O O10 N N N 0 -1.836 -0.308 0.023
42 O17 O O17 N N N 0 3.637 2.675 0.302



0OV : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C19 C C doub 1.35 N N
2 C18 C16 C C sing 1.42 N N
3 O17 C16 O C doub 1.22 N N
4 N23 C22 N C trip 1.14 N N
5 C19 N20 C N sing 1.36 N N
6 C16 C15 C C sing 1.47 N N
7 C22 C21 C C sing 1.47 N N
8 N20 C21 N C sing 1.47 N N
9 N20 C24 N C sing 1.37 N N
10 C15 C24 C C doub 1.41 N Y
11 C15 C13 C C sing 1.41 N Y
12 C24 N25 C N sing 1.33 N Y
13 N14 C13 N C sing 1.38 N N
14 C13 N12 C N doub 1.33 N Y
15 N25 C11 N C doub 1.32 N Y
16 N12 C11 N C sing 1.33 N Y
17 C11 O10 C O sing 1.35 N N
18 C6 C7 C C sing 1.53 N N
19 C6 C5 C C sing 1.53 N N
20 C7 C8 C C sing 1.53 N N
21 C8 O10 C O sing 1.43 N N
22 C8 C2 C C sing 1.53 N N
23 C5 C4 C C sing 1.53 N N
24 C2 C4 C C sing 1.53 N N
25 C2 C1 C C sing 1.53 N N
26 C21 H1 C H sing 1.09 N N
27 C21 H2 C H sing 1.09 N N
28 C18 H3 C H sing 1.08 N N
29 C6 H4 C H sing 1.09 N N
30 C6 H5 C H sing 1.09 N N
31 C4 H6 C H sing 1.09 N N
32 C4 H7 C H sing 1.09 N N
33 C2 H8 C H sing 1.09 N N
34 C1 H9 C H sing 1.09 N N
35 C1 H10 C H sing 1.09 N N
36 C1 H11 C H sing 1.09 N N
37 C5 H12 C H sing 1.09 N N
38 C5 H13 C H sing 1.09 N N
39 C7 H14 C H sing 1.09 N N
40 C7 H15 C H sing 1.09 N N
41 C8 H16 C H sing 1.09 N N
42 N14 H17 N H sing 0.97 N N
43 N14 H18 N H sing 0.97 N N
44 C19 H19 C H sing 1.08 N N



0OV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OV 4efe Open in New Window Bound ligand 1 1