Chemical Components in the PDB

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JYW : Summary

Code

JYW

One-letter code

X

Molecule name

4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol

Formula

C9 H12 Br N5 O

Formal charge

0

Molecular weight

286.128 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(CCCCO)c(Br)nc12
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CCCCO)c(Br)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N

IUPAC InChI

InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13)

IUPAC InChI key

XPHFIISDJKTZOQ-UHFFFAOYSA-N
JYW

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned



JYW : 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 C2 C C1 N Y N 0 -0.554 -1.045 0.077
2 C3 C C2 N Y N 0 -2.259 0.28 -0.141
3 C4 C C3 N Y N 0 -3.488 0.92 -0.369
4 C5 C C4 N Y N 0 -2.56 2.895 0.384
5 C6 C C5 N N N 0 1.204 0.524 0.984
6 C7 C C6 N N N 0 2.082 0.957 -0.192
7 C1 C C7 N Y N 0 -1.196 1.045 0.369
8 C8 C C8 N N N 0 3.48 1.311 0.32
9 C9 C C9 N N N 0 4.359 1.744 -0.855
10 N1 N N1 N Y N 0 -0.135 0.184 0.493
11 N2 N N2 N Y N 0 -1.391 2.337 0.614
12 N3 N N3 N Y N 0 -1.8 -0.986 -0.298
13 N4 N N4 N Y N 0 -3.588 2.217 -0.094
14 N5 N N5 N N N 0 -4.57 0.218 -0.871
15 O1 O O1 N N N 0 5.664 2.075 -0.377
16 BR1 BR BR1 N N N 0 0.518 -2.602 0.042
17 H1 H H1 N N N 0 -2.685 3.947 0.595
18 H2 H H2 N N N 0 1.646 -0.348 1.466
19 H3 H H3 N N N 0 1.131 1.34 1.703
20 H4 H H4 N N N 0 2.155 0.141 -0.911
21 H5 H H5 N N N 0 1.64 1.828 -0.675
22 H6 H H6 N N N 0 3.408 2.127 1.039
23 H7 H H7 N N N 0 3.922 0.44 0.803
24 H8 H H8 N N N 0 4.431 0.928 -1.574
25 H9 H H9 N N N 0 3.917 2.615 -1.338
26 H10 H H10 N N N 0 -5.414 0.671 -1.025
27 H11 H H11 N N N 0 -4.485 -0.728 -1.068
28 H12 H H12 N N N 0 6.277 2.358 -1.07



JYW : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C9 O C sing 1.43 N N
2 N5 C4 N C sing 1.38 N N
3 C8 C9 C C sing 1.53 N N
4 C8 C7 C C sing 1.53 N N
5 C4 N4 C N doub 1.33 N Y
6 C4 C3 C C sing 1.4 N Y
7 N4 C5 N C sing 1.32 N Y
8 N3 C3 N C sing 1.36 N Y
9 N3 C2 N C doub 1.3 N Y
10 C3 C1 C C doub 1.41 N Y
11 C5 N2 C N doub 1.32 N Y
12 C2 BR1 C BR sing 1.89 N N
13 C2 N1 C N sing 1.36 N Y
14 C1 N2 C N sing 1.33 N Y
15 C1 N1 C N sing 1.37 N Y
16 C7 C6 C C sing 1.53 N N
17 N1 C6 N C sing 1.47 N N
18 C5 H1 C H sing 1.08 N N
19 C6 H2 C H sing 1.09 N N
20 C6 H3 C H sing 1.09 N N
21 C7 H4 C H sing 1.09 N N
22 C7 H5 C H sing 1.09 N N
23 C8 H6 C H sing 1.09 N N
24 C8 H7 C H sing 1.09 N N
25 C9 H8 C H sing 1.09 N N
26 C9 H9 C H sing 1.09 N N
27 N5 H10 N H sing 0.97 N N
28 N5 H11 N H sing 0.97 N N
29 O1 H12 O H sing 0.97 N N



JYW : Used in PDB Entries

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