Chemical Components in the PDB

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JR2 : Summary

Code

JR2

One-letter code

X

Molecule name

4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 1.7.6 4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Formula

C10 H13 N5

Formal charge

0

Molecular weight

203.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(c2ccnc12)N3CCCC3)N
SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(n1)N3CCCC3
SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c(nc(n2)N)N3CCCC3
Canonical SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(n1)N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c[nH]c2c1c(nc(n2)N)N3CCCC3

IUPAC InChI

InChI=1S/C10H13N5/c11-10-13-8-7(3-4-12-8)9(14-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2,(H3,11,12,13,14)

IUPAC InChI key

AZLCKCSXUACTMA-UHFFFAOYSA-N
JR2

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-15

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned



JR2 : Atoms of Molecule

Total Number of Atoms: 28
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 -0.052 -1.46 0.11
2 C2 C C2 N Y N 0 -1.302 -1.857 -0.093
3 N3 N N3 N Y N 0 -2.312 -1.008 -0.173
4 C4 C C4 N Y N 0 -2.11 0.303 -0.049
5 C5 C C5 N Y N 0 -0.799 0.765 0.168
6 CAD C CAD N N N 0 3.862 -0.332 0.199
7 C6 C C6 N Y N 0 0.244 -0.171 0.246
8 NAA N NAA N N N 0 -1.557 -3.211 -0.228
9 CAB C CAB N Y N 0 -2.184 2.542 0.104
10 CAC C CAC N Y N 0 -0.889 2.222 0.262
11 CAE C CAE N N N 0 3.581 0.97 -0.58
12 CAF C CAF N N N 0 2.47 -0.927 0.502
13 CAG C CAG N N N 0 2.042 1.052 -0.682
14 NAJ N NAJ N Y N 0 -2.924 1.401 -0.082
15 NAO N NAO N N N 0 1.548 0.237 0.458
16 HNAA H HNAA N N N 0 -0.829 -3.85 -0.174
17 HNAB H HNAB N N N 0 -2.464 -3.521 -0.378
18 HAB H HAB N N N 0 -2.582 3.545 0.122
19 HAC H HAC N N N 0 -0.072 2.908 0.426
20 HAD H HAD N N N 0 4.443 -1.021 -0.414
21 HADA H HADA N N N 0 4.39 -0.111 1.127
22 HAE H HAE N N N 0 3.97 1.829 -0.034
23 HAEA H HAEA N N N 0 4.024 0.919 -1.575
24 HAF H HAF N N N 0 2.196 -1.658 -0.258
25 HAFA H HAFA N N N 0 2.459 -1.383 1.491
26 HAG H HAG N N N 0 1.709 2.085 -0.583
27 HAGA H HAGA N N N 0 1.701 0.63 -1.627
28 HNAJ H HNAJ N N N 0 -3.885 1.378 -0.219



JR2 : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.33 N Y
2 N1 C6 N C sing 1.33 N Y
3 C2 N3 C N sing 1.32 N Y
4 C2 NAA C N sing 1.38 N N
5 N3 C4 N C doub 1.33 N Y
6 C4 C5 C C sing 1.41 N Y
7 C4 NAJ C N sing 1.37 N Y
8 C5 C6 C C doub 1.4 N Y
9 C5 CAC C C sing 1.46 N Y
10 C6 NAO C N sing 1.38 N N
11 CAB CAC C C doub 1.34 N Y
12 CAB NAJ C N sing 1.37 N Y
13 CAD CAE C C sing 1.54 N N
14 CAD CAF C C sing 1.54 N N
15 CAE CAG C C sing 1.54 N N
16 CAF NAO C N sing 1.49 N N
17 CAG NAO C N sing 1.49 N N
18 NAA HNAA N H sing 0.97 N N
19 NAA HNAB N H sing 0.97 N N
20 CAB HAB C H sing 1.08 N N
21 CAC HAC C H sing 1.08 N N
22 CAD HAD C H sing 1.09 N N
23 CAD HADA C H sing 1.09 N N
24 CAE HAE C H sing 1.09 N N
25 CAE HAEA C H sing 1.09 N N
26 CAF HAF C H sing 1.09 N N
27 CAF HAFA C H sing 1.09 N N
28 CAG HAG C H sing 1.09 N N
29 CAG HAGA C H sing 1.09 N N
30 NAJ HNAJ N H sing 0.97 N N



JR2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JR2 4cle Open in New Window Bound ligand 6 1