Chemical Components in the PDB

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36Q : Summary

Code

36Q

One-letter code

X

Molecule name

(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
OpenEye OEToolkits 1.7.6 (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol

Formula

C14 H15 N5 O

Formal charge

0

Molecular weight

269.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO
SMILES CACTVS 3.385 OC[CH](Cc1ccccc1)Nc2ncnc3[nH]cnc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2
Canonical SMILES CACTVS 3.385 OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2

IUPAC InChI

InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1

IUPAC InChI key

KOHQRNQTKFJUQF-NSHDSACASA-N
36Q

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-25

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned



36Q : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N Y N 0 -2.805 0.035 -0.161
2 C5 C C5 N Y N 0 -2.466 1.062 -1.022
3 C6 C C6 N Y N 0 -2.865 2.356 -0.745
4 C7 C C7 N N N 0 -2.37 -1.376 -0.463
5 C8 C C8 S N N 0 -1.003 -1.636 0.173
6 C10 C C10 N N N 0 -0.618 -3.103 -0.026
7 N12 N N12 N N N 0 0.001 -0.777 -0.459
8 C13 C C13 N Y N 0 1.15 -0.432 0.231
9 C15 C C15 N Y N 0 3.267 0.711 0.392
10 C21 C C21 N Y N 0 2.451 -0.546 2.134
11 C1 C C1 N Y N 0 -3.601 2.624 0.394
12 C2 C C2 N Y N 0 -3.94 1.597 1.255
13 C3 C C3 N Y N 0 -3.537 0.303 0.98
14 O11 O O11 N N N 0 -0.669 -3.424 -1.418
15 C14 C C14 N Y N 0 2.121 0.396 -0.358
16 N16 N N16 N Y N 0 4.036 1.513 -0.413
17 C18 C C18 N Y N 0 3.367 1.675 -1.589
18 N19 N N19 N Y N 0 2.246 1.015 -1.557
19 N20 N N20 N Y N 0 3.39 0.22 1.62
20 N22 N N22 N Y N 0 1.358 -0.871 1.468
21 H1 H H1 N N N 0 -1.89 0.853 -1.912
22 H2 H H2 N N N 0 -2.6 3.158 -1.418
23 H3 H H3 N N N 0 -3.099 -2.076 -0.056
24 H4 H H4 N N N 0 -2.3 -1.511 -1.542
25 H5 H H5 N N N 0 -1.051 -1.415 1.24
26 H6 H H6 N N N 0 0.392 -3.268 0.348
27 H7 H H7 N N N 0 -1.316 -3.739 0.519
28 H8 H H8 N N N 0 -0.139 -0.451 -1.362
29 H9 H H9 N N N 0 2.583 -0.93 3.135
30 H10 H H10 N N N 0 -3.912 3.635 0.61
31 H11 H H11 N N N 0 -4.511 1.806 2.147
32 H12 H H12 N N N 0 -3.801 -0.499 1.653
33 H13 H H13 N N N 0 -0.436 -4.34 -1.619
34 H14 H H14 N N N 0 4.898 1.897 -0.185
35 H15 H H15 N N N 0 3.719 2.257 -2.428



36Q : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C doub 1.38 N Y
2 C2 C1 C C sing 1.38 N Y
3 C3 C4 C C sing 1.38 N Y
4 C1 C6 C C doub 1.38 N Y
5 C4 C7 C C sing 1.51 N N
6 C4 C5 C C doub 1.38 N Y
7 C7 C8 C C sing 1.53 N N
8 C6 C5 C C sing 1.38 N Y
9 O11 C10 O C sing 1.43 N N
10 N19 C18 N C doub 1.3 N Y
11 N19 C14 N C sing 1.36 N Y
12 N12 C8 N C sing 1.46 N N
13 N12 C13 N C sing 1.38 N N
14 C8 C10 C C sing 1.53 N N
15 C18 N16 C N sing 1.36 N Y
16 C14 C13 C C doub 1.41 N Y
17 C14 C15 C C sing 1.41 N Y
18 C13 N22 C N sing 1.33 N Y
19 N16 C15 N C sing 1.37 N Y
20 C15 N20 C N doub 1.33 N Y
21 N22 C21 N C doub 1.32 N Y
22 N20 C21 N C sing 1.32 N Y
23 C5 H1 C H sing 1.08 N N
24 C6 H2 C H sing 1.08 N N
25 C7 H3 C H sing 1.09 N N
26 C7 H4 C H sing 1.09 N N
27 C8 H5 C H sing 1.09 N N
28 C10 H6 C H sing 1.09 N N
29 C10 H7 C H sing 1.09 N N
30 N12 H8 N H sing 0.97 N N
31 C21 H9 C H sing 1.08 N N
32 C1 H10 C H sing 1.08 N N
33 C2 H11 C H sing 1.08 N N
34 C3 H12 C H sing 1.08 N N
35 O11 H13 O H sing 0.97 N N
36 N16 H14 N H sing 0.97 N N
37 C18 H15 C H sing 1.08 N N



36Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
36Q 4qp3 Open in New Window Bound ligand 2 1