Chemical Components in the PDB

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W57 : Summary

Code

W57

One-letter code

X

Molecule name

3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
OpenEye OEToolkits 2.0.7 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]purin-6-amine

Formula

C10 H10 N6 O2

Formal charge

0

Molecular weight

246.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(CN2C=NC(=C1N=CN=C12)N)onc(c3)OC
SMILES CACTVS 3.385 COc1cc(Cn2cnc(N)c3ncnc23)on1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(on1)Cn2cnc(c-3ncnc23)N
Canonical SMILES CACTVS 3.385 COc1cc(Cn2cnc(N)c3ncnc23)on1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(on1)Cn2cnc(c-3ncnc23)N

IUPAC InChI

InChI=1S/C10H10N6O2/c1-17-7-2-6(18-15-7)3-16-5-14-9(11)8-10(16)13-4-12-8/h2,4-5H,3,11H2,1H3

IUPAC InChI key

QLMLRFCQHHBNLC-UHFFFAOYSA-N
W57

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned



W57 : 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 C10 C C1 N Y N 0 1.498 0.467 -0.937
2 C17 C C2 N Y N 0 -1.379 1.791 -0.377
3 C02 C C3 N Y N 0 -3.094 0.758 0.78
4 C03 C C4 N Y N 0 -2.679 -0.496 0.299
5 C05 C C5 N Y N 0 -2.311 -2.544 -0.255
6 C07 C C6 N Y N 0 -1.556 -0.548 -0.557
7 C09 C C7 N N N 0 0.245 0.621 -1.761
8 C11 C C8 N Y N 0 2.097 -0.694 -0.587
9 C12 C C9 N Y N 0 3.222 -0.283 0.175
10 C14 C C10 N N N 0 5.201 -0.442 1.479
11 N01 N N1 N N N 0 -4.18 0.857 1.614
12 N04 N N2 N Y N 0 -3.102 -1.762 0.448
13 N06 N N3 N Y N 0 -1.376 -1.823 -0.864
14 N08 N N4 N Y N 0 -0.923 0.631 -0.877
15 N15 N N5 N Y N 0 3.186 1.023 0.203
16 N18 N N6 N Y N 0 -2.418 1.851 0.416
17 O13 O O1 N N N 0 4.149 -1.085 0.757
18 O16 O O2 N Y N 0 2.239 1.453 -0.413
19 H171 H H1 N N N 0 -0.868 2.706 -0.635
20 H051 H H2 N N N 0 -2.407 -3.618 -0.326
21 H091 H H3 N N N 0 0.289 1.558 -2.316
22 H092 H H4 N N N 0 0.165 -0.212 -2.46
23 H111 H H5 N N N 0 1.791 -1.701 -0.83
24 H141 H H6 N N N 0 5.871 -1.196 1.893
25 H142 H H7 N N N 0 5.759 0.209 0.806
26 H143 H H8 N N N 0 4.777 0.15 2.289
27 H011 H H9 N N N 0 -4.666 0.06 1.875
28 H012 H H10 N N N 0 -4.461 1.726 1.942



W57 : 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 C14 O13 C O sing 1.43 N N
2 O13 C12 O C sing 1.36 N N
3 C11 C12 C C sing 1.42 N Y
4 C11 C10 C C doub 1.35 N Y
5 C12 N15 C N doub 1.31 N Y
6 C10 C09 C C sing 1.51 N N
7 C10 O16 C O sing 1.34 N Y
8 N15 O16 N O sing 1.21 N Y
9 C09 N08 C N sing 1.46 N N
10 C17 N08 C N sing 1.34 N Y
11 C17 N18 C N doub 1.31 N Y
12 N08 C07 N C sing 1.38 N Y
13 N18 C02 N C sing 1.34 N Y
14 C07 N06 C N doub 1.32 N Y
15 C07 C03 C C sing 1.41 N Y
16 N06 C05 N C sing 1.33 N Y
17 C02 C03 C C doub 1.41 N Y
18 C02 N01 C N sing 1.37 N N
19 C03 N04 C N sing 1.34 N Y
20 C05 N04 C N doub 1.32 N Y
21 C17 H171 C H sing 1.08 N N
22 C05 H051 C H sing 1.08 N N
23 C09 H091 C H sing 1.09 N N
24 C09 H092 C H sing 1.09 N N
25 C11 H111 C H sing 1.08 N N
26 C14 H141 C H sing 1.09 N N
27 C14 H142 C H sing 1.09 N N
28 C14 H143 C H sing 1.09 N N
29 N01 H011 N H sing 0.97 N N
30 N01 H012 N H sing 0.97 N N



W57 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
W57 5rsk Open in New Window Bound ligand 1 1