Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4PF : Summary

Code

4PF

One-letter code

X

Molecule name

(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
OpenEye OEToolkits 1.9.2 (2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine

Formula

C9 H21 N O3

Formal charge

0

Molecular weight

191.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COCCOC(C)COCC(C)N
SMILES CACTVS 3.385 COCCO[CH](C)COC[CH](C)N
SMILES OpenEye OEToolkits 1.9.2 CC(COCC(C)OCCOC)N
Canonical SMILES CACTVS 3.385 COCCO[C@H](C)COC[C@@H](C)N
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](COC[C@@H](C)OCCOC)N

IUPAC InChI

InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1

IUPAC InChI key

QZWPAMVDKNPIHV-RKDXNWHRSA-N
4PF

wwPDB Information

Atom count

34 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-01

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned



4PF : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -4.206 2.224 -0.104
2 O1 O O1 N N N 0 -3.442 1.052 -0.395
3 C2 C C2 N N N 0 -3.422 0.093 0.664
4 C3 C C3 N N N 0 -2.58 -1.113 0.244
5 O2 O O2 N N N 0 -1.22 -0.709 0.074
6 C4 C C4 R N N 0 -0.344 -1.767 -0.321
7 C5 C C5 N N N 0 0.231 -2.444 0.925
8 C6 C C6 N N N 0 0.798 -1.196 -1.164
9 O3 O O3 N N N 0 1.595 -0.325 -0.359
10 C7 C C7 N N N 0 2.695 0.265 -1.054
11 C8 C C8 R N N 0 3.475 1.172 -0.1
12 C9 C C9 N N N 0 2.523 2.199 0.518
13 N1 N N1 N N N 0 4.078 0.36 0.964
14 H1 H H1 N N N 0 -5.24 1.943 0.096
15 H2 H H2 N N N 0 -3.789 2.721 0.772
16 H3 H H3 N N N 0 -4.172 2.902 -0.957
17 H4 H H4 N N N 0 -2.988 0.546 1.556
18 H5 H H5 N N N 0 -4.44 -0.232 0.879
19 H6 H H6 N N N 0 -2.637 -1.882 1.014
20 H7 H H7 N N N 0 -2.96 -1.512 -0.697
21 H8 H H8 N N N 0 -0.899 -2.498 -0.909
22 H9 H H9 N N N 0 0.786 -1.713 1.512
23 H10 H H10 N N N 0 -0.582 -2.851 1.525
24 H11 H H11 N N N 0 0.9 -3.251 0.624
25 H12 H H12 N N N 0 1.416 -2.011 -1.539
26 H13 H H13 N N N 0 0.385 -0.637 -2.004
27 H14 H H14 N N N 0 3.353 -0.521 -1.427
28 H15 H H15 N N N 0 2.322 0.854 -1.892
29 H16 H H16 N N N 0 4.26 1.691 -0.651
30 H17 H H17 N N N 0 3.079 2.845 1.198
31 H18 H H18 N N N 0 2.075 2.801 -0.272
32 H19 H H19 N N N 0 1.739 1.681 1.069
33 H20 H H20 N N N 0 4.661 -0.367 0.578
34 H21 H H21 N N N 0 4.599 0.937 1.608



4PF : 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 C9 C8 C C sing 1.53 N N
2 N1 C8 N C sing 1.47 N N
3 C8 C7 C C sing 1.53 N N
4 C7 O3 C O sing 1.43 N N
5 O3 C6 O C sing 1.43 N N
6 C6 C4 C C sing 1.53 N N
7 C5 C4 C C sing 1.53 N N
8 C4 O2 C O sing 1.43 N N
9 O2 C3 O C sing 1.43 N N
10 C3 C2 C C sing 1.53 N N
11 C2 O1 C O sing 1.43 N N
12 O1 C1 O C sing 1.43 N N
13 C1 H1 C H sing 1.09 N N
14 C1 H2 C H sing 1.09 N N
15 C1 H3 C H sing 1.09 N N
16 C2 H4 C H sing 1.09 N N
17 C2 H5 C H sing 1.09 N N
18 C3 H6 C H sing 1.09 N N
19 C3 H7 C H sing 1.09 N N
20 C4 H8 C H sing 1.09 N N
21 C5 H9 C H sing 1.09 N N
22 C5 H10 C H sing 1.09 N N
23 C5 H11 C H sing 1.09 N N
24 C6 H12 C H sing 1.09 N N
25 C6 H13 C H sing 1.09 N N
26 C7 H14 C H sing 1.09 N N
27 C7 H15 C H sing 1.09 N N
28 C8 H16 C H sing 1.09 N N
29 C9 H17 C H sing 1.09 N N
30 C9 H18 C H sing 1.09 N N
31 C9 H19 C H sing 1.09 N N
32 N1 H20 N H sing 1.01 N N
33 N1 H21 N H sing 1.01 N N



4PF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4PF 4zl4 Open in New Window Bound ligand 1 1