Chemical Components in the PDB

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UMW : Summary

Code

UMW

One-letter code

X

Molecule name

1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol

Formula

C8 H18 N2 O

Formal charge

0

Molecular weight

158.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(O)CN1CC[CH](N)C1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(CN1CCC(C1)N)O
Canonical SMILES CACTVS 3.385 CC(C)(O)CN1CC[C@H](N)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(CN1CC[C@@H](C1)N)O

IUPAC InChI

InChI=1S/C8H18N2O/c1-8(2,11)6-10-4-3-7(9)5-10/h7,11H,3-6,9H2,1-2H3/t7-/m0/s1

IUPAC InChI key

VDMURYIBJNVHLD-ZETCQYMHSA-N
UMW

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-02

Last modified at

2021-03-05

Status

Released

Obsoleted

Not Assigned



UMW : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -0.303 -0.226 0.02
2 C4 C C1 N N N 0 0.917 -0.618 -0.699
3 C5 C C2 N N N 0 -0.647 1.193 -0.25
4 C6 C C3 N N N 0 -2.151 1.27 0.115
5 C7 C C4 S N N 0 -2.695 -0.092 -0.375
6 C8 C C5 N N N 0 -1.465 -1.017 -0.439
7 O1 O O1 N N N 0 2.136 1.33 0.05
8 C1 C C6 N N N 0 2.102 -0.603 1.501
9 C2 C C7 N N N 0 2.142 -0.099 0.057
10 C3 C C8 N N N 0 3.414 -0.607 -0.625
11 N2 N N2 N N N 0 -3.681 -0.62 0.577
12 H2 H H2 N N N 0 0.965 -1.705 -0.767
13 H3 H H3 N N N 0 0.901 -0.191 -1.702
14 H4 H H4 N N N 0 -0.062 1.859 0.385
15 H5 H H5 N N N 0 -0.494 1.433 -1.303
16 H6 H H6 N N N 0 -2.281 1.372 1.192
17 H7 H H7 N N N 0 -2.634 2.093 -0.411
18 H8 H H8 N N N 0 -3.143 0.013 -1.363
19 H9 H H9 N N N 0 -1.306 -1.352 -1.464
20 H10 H H10 N N N 0 -1.612 -1.876 0.216
21 H11 H H11 N N N 0 2.106 -1.693 1.506
22 H12 H H12 N N N 0 2.975 -0.233 2.039
23 H13 H H13 N N N 0 1.196 -0.241 1.987
24 H14 H H14 N N N 0 3.444 -0.247 -1.653
25 H15 H H15 N N N 0 4.287 -0.24 -0.086
26 H16 H H16 N N N 0 3.418 -1.697 -0.622
27 H17 H H17 N N N 0 2.886 1.728 0.512
28 H18 H H18 N N N 0 -4.471 0.002 0.662
29 H19 H H19 N N N 0 -3.978 -1.547 0.314



UMW : 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 C2 O C sing 1.43 N N
2 C3 C2 C C sing 1.53 N N
3 C2 C4 C C sing 1.53 N N
4 C2 C1 C C sing 1.53 N N
5 C4 N1 C N sing 1.47 N N
6 N1 C8 N C sing 1.48 N N
7 N1 C5 N C sing 1.48 N N
8 C8 C7 C C sing 1.54 N N
9 C5 C6 C C sing 1.55 N N
10 C7 C6 C C sing 1.55 N N
11 C7 N2 C N sing 1.47 N N
12 C4 H2 C H sing 1.09 N N
13 C4 H3 C H sing 1.09 N N
14 C5 H4 C H sing 1.09 N N
15 C5 H5 C H sing 1.09 N N
16 C6 H6 C H sing 1.09 N N
17 C6 H7 C H sing 1.09 N N
18 C7 H8 C H sing 1.09 N N
19 C8 H9 C H sing 1.09 N N
20 C8 H10 C H sing 1.09 N N
21 C1 H11 C H sing 1.09 N N
22 C1 H12 C H sing 1.09 N N
23 C1 H13 C H sing 1.09 N N
24 C3 H14 C H sing 1.09 N N
25 C3 H15 C H sing 1.09 N N
26 C3 H16 C H sing 1.09 N N
27 O1 H17 O H sing 0.97 N N
28 N2 H18 N H sing 1.01 N N
29 N2 H19 N H sing 1.01 N N



UMW : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct