Chemical Components in the PDB

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A1AJI : Summary

Code

A1AJI

One-letter code

X

Molecule name

(2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
OpenEye OEToolkits 2.0.7 (2~{R},3~{R})-~{N}-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyl-oxolane-3-carboxamide

Formula

C14 H18 N4 O2

Formal charge

0

Molecular weight

274.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1OCCC1C(=O)Nc1ncnc2[NH]c(C)c(C)c21
SMILES CACTVS 3.385 C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C)C
Canonical SMILES CACTVS 3.385 C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO[C@@H]3C)C

IUPAC InChI

InChI=1S/C14H18N4O2/c1-7-8(2)17-12-11(7)13(16-6-15-12)18-14(19)10-4-5-20-9(10)3/h6,9-10H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1

IUPAC InChI key

PQZYWGWWDMSQJB-UWVGGRQHSA-N
A1AJI

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AJI : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.446 -1.889 -0.015
2 N3 N N2 N Y N 0 -4.191 -0.347 0.149
3 C4 C C1 R N N 0 2.808 0.786 -0.582
4 C5 C C2 N N N 0 1.661 -0.169 -0.381
5 C6 C C3 N Y N 0 -0.66 -0.583 -0.134
6 C7 C C4 N Y N 0 -1.449 -2.73 0.161
7 C8 C C5 N Y N 0 -3.018 -1.049 0.12
8 C10 C C6 N Y N 0 -2.621 1.195 -0.15
9 C13 C C7 N N N 0 -4.992 2.072 -0.036
10 O1 O O1 N N N 0 1.873 -1.358 -0.274
11 C3 C C8 N N N 0 3.906 0.138 -1.454
12 C2 C C9 N N N 0 5.148 0.109 -0.535
13 O O O2 N N N 0 4.614 0.135 0.807
14 C1 C C10 R N N 0 3.514 1.075 0.762
15 C C C11 N N N 0 2.557 0.832 1.93
16 N N N3 N N N 0 0.398 0.298 -0.32
17 C9 C C12 N Y N 0 -1.98 -0.116 -0.068
18 C11 C C13 N N N 0 -1.933 2.521 -0.35
19 C12 C C14 N Y N 0 -3.942 0.991 -0.014
20 N2 N N4 N Y N 0 -2.702 -2.338 0.229
21 H2 H H1 N N N 0 -5.071 -0.738 0.266
22 H1 H H2 N N N 0 2.457 1.713 -1.036
23 H11 H H3 N N N 0 -1.23 -3.784 0.252
24 H16 H H4 N N N 0 -5.156 2.44 0.977
25 H17 H H5 N N N 0 -4.656 2.892 -0.67
26 H15 H H6 N N N 0 -5.923 1.665 -0.43
27 H8 H H7 N N N 0 3.619 -0.874 -1.74
28 H9 H H8 N N N 0 4.098 0.744 -2.34
29 H6 H H9 N N N 0 5.719 -0.805 -0.698
30 H7 H H10 N N N 0 5.773 0.984 -0.714
31 H H H11 N N N 0 3.888 2.099 0.783
32 H3 H H12 N N N 0 3.063 1.063 2.868
33 H5 H H13 N N N 0 1.682 1.473 1.823
34 H4 H H14 N N N 0 2.245 -0.212 1.933
35 H10 H H15 N N N 0 0.228 1.249 -0.405
36 H13 H H16 N N N 0 -1.856 2.733 -1.416
37 H14 H H17 N N N 0 -2.51 3.307 0.136
38 H12 H H18 N N N 0 -0.934 2.481 0.086



A1AJI : 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 C C1 C C sing 1.53 N N
2 C1 O C O sing 1.45 N N
3 O C2 O C sing 1.44 N N
4 C2 C3 C C sing 1.55 N N
5 C3 C4 C C sing 1.54 N N
6 C1 C4 C C sing 1.55 N N
7 C4 C5 C C sing 1.51 N N
8 N C5 N C sing 1.35 N N
9 C6 N C N sing 1.39 N N
10 C6 N1 C N doub 1.33 N Y
11 N1 C7 N C sing 1.32 N Y
12 C7 N2 C N doub 1.31 N Y
13 N2 C8 N C sing 1.33 N Y
14 C8 C9 C C doub 1.41 N Y
15 C9 C6 C C sing 1.4 N Y
16 C10 C9 C C sing 1.46 N Y
17 C11 C10 C C sing 1.51 N N
18 C12 C10 C C doub 1.34 N Y
19 C13 C12 C C sing 1.51 N N
20 N3 C12 N C sing 1.37 N Y
21 C8 N3 C N sing 1.37 N Y
22 C5 O1 C O doub 1.21 N N
23 N3 H2 N H sing 0.97 N N
24 C4 H1 C H sing 1.09 N N
25 C7 H11 C H sing 1.08 N N
26 C13 H16 C H sing 1.09 N N
27 C13 H17 C H sing 1.09 N N
28 C13 H15 C H sing 1.09 N N
29 C3 H8 C H sing 1.09 N N
30 C3 H9 C H sing 1.09 N N
31 C2 H6 C H sing 1.09 N N
32 C2 H7 C H sing 1.09 N N
33 C1 H C H sing 1.09 N N
34 C H3 C H sing 1.09 N N
35 C H5 C H sing 1.09 N N
36 C H4 C H sing 1.09 N N
37 N H10 N H sing 0.97 N N
38 C11 H13 C H sing 1.09 N N
39 C11 H14 C H sing 1.09 N N
40 C11 H12 C H sing 1.09 N N



A1AJI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AJI 7gz3 Open in New Window Bound ligand 1 1