Chemical Components in the PDB

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0TA : Summary

Code

0TA

One-letter code

X

Molecule name

2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

Formula

C16 H18 N6 O

Formal charge

0

Molecular weight

310.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1nc(nc(c1C=C2c3cnnc3)C)N)C4CCCC4
SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4
Canonical SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4

IUPAC InChI

InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)

IUPAC InChI key

VMGMCPMGGFUNMP-UHFFFAOYSA-N
0TA

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



0TA : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 1.757 -3.868 -0.124
2 C1 C C1 N Y N 0 2.116 -2.406 -0.073
3 C10 C C10 N N N 0 -1.192 -0.777 0.0080
4 C11 C C11 N N N 0 -0.255 -1.772 -0.031
5 C12 C C12 N Y N 0 1.116 -1.423 -0.029
6 C13 C C13 N Y N 0 -2.638 -1.111 -0.0040
7 C14 C C14 N Y N 0 -3.56 -0.785 -1.018
8 C15 C C15 N Y N 0 -3.319 -1.783 0.97
9 C2 C C2 N Y N 0 3.707 -0.737 -0.0050
10 C3 C C3 N Y N 0 1.503 -0.068 0.028
11 C4 C C4 N N N 0 0.975 2.326 0.125
12 C5 C C5 N N N 0 0.26 3.046 1.281
13 C6 C C6 N N N 0 -0.567 4.185 0.648
14 C7 C C7 N N N 0 -0.792 3.723 -0.813
15 C8 C C8 N N N 0 0.558 3.051 -1.171
16 C9 C C9 N N N 0 -0.757 0.619 0.061
17 H H H N N N 0 -5.322 -2.306 1.071
18 H1 H H1 N N N 0 2.538 -4.452 0.363
19 H10 H H10 N N N 0 -0.0090 5.121 0.673
20 H11 H H11 N N N 0 -0.986 4.576 -1.462
21 H12 H H12 N N N 0 -1.608 3.003 -0.869
22 H13 H H13 N N N 0 1.298 3.804 -1.442
23 H14 H H14 N N N 0 0.424 2.336 -1.983
24 H15 H H15 N N N 0 -0.557 -2.809 -0.07
25 H16 H H16 N N N 0 -3.336 -0.251 -1.93
26 H17 H H17 N N N 0 -2.902 -2.17 1.888
27 H2 H H2 N N N 0 1.662 -4.184 -1.163
28 H3 H H3 N N N 0 0.81 -4.028 0.392
29 H4 H H4 N N N 0 5.724 -1.082 -0.02
30 H5 H H5 N N N 0 5.303 0.543 0.046
31 H6 H H6 N N N 0 2.055 2.388 0.257
32 H7 H H7 N N N 0 0.993 3.458 1.975
33 H8 H H8 N N N 0 -0.399 2.352 1.803
34 H9 H H9 N N N 0 -1.52 4.296 1.164
35 N N N N Y N 0 3.379 -2.023 -0.059
36 N1 N N1 N N N 0 5.044 -0.391 0.0070
37 N2 N N2 N Y N 0 2.799 0.226 0.038
38 N3 N N3 N N N 0 0.555 0.923 0.072
39 N4 N N4 N Y N 0 -4.73 -1.25 -0.669
40 N5 N N5 N Y N 0 -4.606 -1.877 0.577
41 O O O N N N 0 -1.586 1.512 0.096



0TA : 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 C C1 C C sing 1.5062954 N N
2 N C1 N C doub 1.3198689 N Y
3 N C2 N C sing 1.328268 N Y
4 C1 C12 C C sing 1.4029344 N Y
5 N1 C2 N C sing 1.3810971 N N
6 C2 N2 C N doub 1.3242666 N Y
7 C12 C11 C C sing 1.4147247 N N
8 C12 C3 C C doub 1.4103343 N Y
9 C11 C10 C C doub 1.3673021 N N
10 N2 C3 N C sing 1.3289665 N Y
11 C3 N3 C N sing 1.3721228 N N
12 C14 N4 C N doub 1.3064938 N Y
13 C14 C13 C C sing 1.4087427 N Y
14 C10 C13 C C sing 1.4841213 N N
15 C10 C9 C C sing 1.4631643 N N
16 N4 N5 N N sing 1.4003646 N Y
17 N3 C9 N C sing 1.346804 N N
18 N3 C4 N C sing 1.4654753 N N
19 C13 C15 C C doub 1.3652916 N Y
20 C9 O C O doub 1.2189811 N N
21 C8 C4 C C sing 1.5424429 N N
22 C8 C7 C C sing 1.5499187 N N
23 C4 C5 C C sing 1.5381681 N N
24 N5 C15 N C sing 1.3489455 N Y
25 C7 C6 C C sing 1.5487382 N N
26 C5 C6 C C sing 1.5433532 N N
27 N1 H5 N H sing 0.9700299 N N
28 N1 H4 N H sing 0.9698505 N N
29 C4 H6 C H sing 1.0898018 N N
30 C5 H8 C H sing 1.0901381 N N
31 C5 H7 C H sing 1.090261 N N
32 C6 H9 C H sing 1.0893971 N N
33 C6 H10 C H sing 1.0899931 N N
34 C7 H12 C H sing 1.0896752 N N
35 C7 H11 C H sing 1.089241 N N
36 C8 H13 C H sing 1.089977 N N
37 C8 H14 C H sing 1.090195 N N
38 C15 H17 C H sing 1.0799917 N N
39 N5 H N H sing 0.9699139 N N
40 C14 H16 C H sing 1.080313 N N
41 C11 H15 C H sing 1.080784 N N
42 C H2 C H sing 1.0901386 N N
43 C H1 C H sing 1.0900395 N N
44 C H3 C H sing 1.0902592 N N



0TA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0TA 4fa6 Open in New Window Bound ligand 1 1