Chemical Components in the PDB

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PRW : Summary

Code

PRW

One-letter code

X

Molecule name

(2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R)-4-amino-2,3-dihydroxybutanoic acid
OpenEye OEToolkits 1.6.1 (2R,3R)-4-amino-2,3-dihydroxy-butanoic acid

Formula

C4 H9 N O4

Formal charge

0

Molecular weight

135.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)C(O)CN
SMILES CACTVS 3.352 NC[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 C(C(C(C(=O)O)O)O)N
Canonical SMILES CACTVS 3.352 NC[C@@H](O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C([C@H]([C@H](C(=O)O)O)O)N

IUPAC InChI

InChI=1S/C4H9NO4/c5-1-2(6)3(7)4(8)9/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m1/s1

IUPAC InChI key

WITVYMTUWTVRND-PWNYCUMCSA-N
PRW

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



PRW : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O7 N N N 0 -2.46 -0.601 0.622
2 C C C5 N N N 0 -1.682 0.095 0.013
3 C4 C C4 R N N 0 -0.395 -0.492 -0.508
4 O6 O O6 N N N 0 -0.378 -1.899 -0.26
5 N N N1 N N N 0 3.227 0.112 0.439
6 C3 C C3 R N N 0 0.79 0.165 0.203
7 O8 O O8 N N N 0 0.773 1.572 -0.045
8 C2 C C2 N N N 0 2.096 -0.431 -0.326
9 OXT O OXT N N Y 0 -1.966 1.388 -0.204
10 H4 H H4 N N N 0 -0.321 -0.311 -1.58
11 HXT H HXT N N Y 0 -2.805 1.718 0.145
12 H6 H H6 N N N 0 -0.441 -2.135 0.676
13 H3 H H3 N N N 0 0.716 -0.016 1.275
14 H8 H H8 N N N 0 0.836 1.807 -0.981
15 H21C H H21C N N N 0 2.071 -1.515 -0.217
16 H22C H H22C N N N 0 2.213 -0.174 -1.378
17 H H H11N N N N 0 3.11 -0.058 1.427
18 H2 H H12N N N Y 0 4.102 -0.267 0.109



PRW : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 C C4 C C sing 1.51 N N
3 C OXT C O sing 1.34 N N
4 C4 O6 C O sing 1.43 N N
5 C4 C3 C C sing 1.53 N N
6 C3 O8 C O sing 1.43 N N
7 C3 C2 C C sing 1.53 N N
8 C2 N C N sing 1.47 N N
9 C4 H4 C H sing 1.09 N N
10 OXT HXT O H sing 0.97 N N
11 O6 H6 O H sing 0.97 N N
12 C3 H3 C H sing 1.09 N N
13 O8 H8 O H sing 0.97 N N
14 C2 H21C C H sing 1.09 N N
15 C2 H22C C H sing 1.09 N N
16 N H N H sing 1.01 N N
17 N H2 N H sing 1.01 N N



PRW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PRW 2x4t Open in New Window Polymer component 2 1