Chemical Components in the PDB

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A1AJW : Summary

Code

A1AJW

One-letter code

X

Molecule name

(2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
OpenEye OEToolkits 2.0.7 (2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol

Formula

C11 H16 N4 O

Formal charge

0

Molecular weight

220.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(CO)Nc1ncnc2[NH]ccc21
SMILES CACTVS 3.385 CC(C)[CH](CO)Nc1ncnc2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(CO)Nc1c2cc[nH]c2ncn1
Canonical SMILES CACTVS 3.385 CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@H](CO)Nc1c2cc[nH]c2ncn1

IUPAC InChI

InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1

IUPAC InChI key

UQNGWKIAUTZMKI-VIFPVBQESA-N
A1AJW

wwPDB Information

Atom count

32 (16 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



A1AJW : Atoms of Molecule

Total Number of Atoms: 32
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 -0.372 -1.363 -0.585
2 N3 N N2 N Y N 0 -3.9 0.445 0.268
3 C4 C C1 N N N 0 2.986 1.172 -1.016
4 C5 C C2 N Y N 0 -0.428 -0.072 -0.272
5 C6 C C3 N Y N 0 -1.466 -2.101 -0.628
6 C7 C C4 N Y N 0 -2.82 -0.334 -0.047
7 C8 C C5 N Y N 0 -3.493 1.729 0.525
8 C10 C C6 N Y N 0 -1.682 0.491 0.012
9 O O O1 N N N 0 3.234 2.104 0.038
10 C3 C C7 R N N 0 2.02 0.092 -0.526
11 C1 C C8 N N N 0 2.583 -0.559 0.739
12 C2 C C9 N N N 0 1.665 -1.703 1.176
13 C C C10 N N N 0 3.981 -1.11 0.451
14 N N N3 N N N 0 0.721 0.698 -0.227
15 C9 C C11 N Y N 0 -2.16 1.82 0.386
16 N2 N N4 N Y N 0 -2.661 -1.617 -0.37
17 H1 H H1 N N N 0 -4.818 0.135 0.305
18 H9 H H2 N N N 0 2.547 1.694 -1.866
19 H10 H H3 N N N 0 3.925 0.71 -1.32
20 H13 H H4 N N N 0 -1.376 -3.146 -0.887
21 H14 H H5 N N N 0 -4.147 2.545 0.796
22 H11 H H6 N N N 0 3.839 2.819 -0.202
23 H H H7 N N N 0 1.898 -0.665 -1.301
24 H5 H H8 N N N 0 2.642 0.183 1.535
25 H6 H H9 N N N 0 0.669 -1.311 1.381
26 H7 H H10 N N N 0 1.606 -2.446 0.38
27 H8 H H11 N N N 0 2.066 -2.167 2.077
28 H3 H H12 N N N 0 4.662 -0.283 0.248
29 H4 H H13 N N N 0 4.337 -1.67 1.316
30 H2 H H14 N N N 0 3.941 -1.768 -0.417
31 H12 H H15 N N N 0 0.665 1.638 0.003
32 H15 H H16 N N N 0 -1.558 2.706 0.523



A1AJW : Chemical Bonds

Total Number of Bonds: 33
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 C2 C1 C C sing 1.53 N N
3 C1 C3 C C sing 1.53 N N
4 C3 C4 C C sing 1.53 N N
5 C4 O C O sing 1.43 N N
6 N C3 N C sing 1.46 N N
7 C5 N C N sing 1.38 N N
8 C5 N1 C N doub 1.33 N Y
9 N1 C6 N C sing 1.32 N Y
10 C6 N2 C N doub 1.31 N Y
11 N2 C7 N C sing 1.33 N Y
12 C7 N3 C N sing 1.37 N Y
13 N3 C8 N C sing 1.37 N Y
14 C8 C9 C C doub 1.34 N Y
15 C9 C10 C C sing 1.46 N Y
16 C10 C5 C C sing 1.4 N Y
17 C7 C10 C C doub 1.41 N Y
18 N3 H1 N H sing 0.97 N N
19 C4 H9 C H sing 1.09 N N
20 C4 H10 C H sing 1.09 N N
21 C6 H13 C H sing 1.08 N N
22 C8 H14 C H sing 1.08 N N
23 O H11 O H sing 0.97 N N
24 C3 H C H sing 1.09 N N
25 C1 H5 C H sing 1.09 N N
26 C2 H6 C H sing 1.09 N N
27 C2 H7 C H sing 1.09 N N
28 C2 H8 C H sing 1.09 N N
29 C H3 C H sing 1.09 N N
30 C H4 C H sing 1.09 N N
31 C H2 C H sing 1.09 N N
32 N H12 N H sing 0.97 N N
33 C9 H15 C H sing 1.08 N N



A1AJW : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
A1AJW 7gz8 Open in New Window Bound ligand 1 1
A1AJW 7h04 Open in New Window Bound ligand 1 1