Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ALV : Summary

Code

ALV

One-letter code

A

Molecule name

(2S)-2-aminopropane-1,1-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-aminopropane-1,1-diol
OpenEye OEToolkits 1.7.0 (2S)-2-azanylpropane-1,1-diol

Formula

C3 H9 N O2

Formal charge

0

Molecular weight

91.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(O)C(N)C
SMILES CACTVS 3.370 C[CH](N)C(O)O
SMILES OpenEye OEToolkits 1.7.0 CC(C(O)O)N
Canonical SMILES CACTVS 3.370 C[C@H](N)C(O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](C(O)O)N

IUPAC InChI

InChI=1S/C3H9NO2/c1-2(4)3(5)6/h2-3,5-6H,4H2,1H3/t2-/m0/s1

IUPAC InChI key

QEKPBYCXURULNE-REOHCLBHSA-N
ALV

wwPDB Information

Atom count

15 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

Yes

Standard parent

ALA

Defined at

2010-10-07

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



ALV : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 -0.655 -0.007 0.337
2 N N N N N N 0 1.482 1.17 0.126
3 O O O N N N 0 -1.393 -1.149 -0.103
4 CA C CA S N N 0 0.724 -0.004 -0.326
5 CB C CB N N N 0 1.478 -1.278 0.06
6 OXT O OXT N N Y 0 -1.359 1.183 -0.024
7 H H HN N N N 0 2.398 1.195 -0.298
8 H2 H HNA N N Y 0 0.975 2.022 -0.059
9 HO H HO N N N 0 -2.279 -1.215 0.278
10 HA H HA N N N 0 0.607 0.035 -1.409
11 HB1 H HB N N N 0 0.915 -2.149 -0.276
12 HB2 H HBA N N N 0 2.461 -1.276 -0.412
13 HB3 H HBB N N N 0 1.596 -1.316 1.143
14 HXT H HXT N N Y 0 -1.5 1.284 -0.975
15 H1 H H N N N 0 -0.537 -0.045 1.42



ALV : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C sing 1.43 N N
2 C OXT C O sing 1.43 N N
3 C CA C C sing 1.53 N N
4 CA N C N sing 1.47 N N
5 N H N H sing 1.01 N N
6 N H2 N H sing 1.01 N N
7 O HO O H sing 0.97 N N
8 CB CA C C sing 1.53 N N
9 CA HA C H sing 1.09 N N
10 CB HB1 C H sing 1.09 N N
11 CB HB2 C H sing 1.09 N N
12 CB HB3 C H sing 1.09 N N
13 OXT HXT O H sing 0.97 N N
14 C H1 C H sing 1.09 N N



ALV : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
ALV 1hne Open in New Window Polymer component 1 1
ALV 2rdl Open in New Window Polymer component 2 1
ALV 3i74 Open in New Window Polymer component 2 1
ALV 3prk Open in New Window Polymer component 1 1