Chemical Components in the PDB

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3OH : Summary

Code

3OH

One-letter code

X

Molecule name

3-HYDROXY-PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxypropanoic acid
OpenEye OEToolkits 1.5.0 3-hydroxypropanoic acid

Formula

C3 H6 O3

Formal charge

0

Molecular weight

90.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCO
SMILES CACTVS 3.341 OCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CO)C(=O)O
Canonical SMILES CACTVS 3.341 OCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CO)C(=O)O

IUPAC InChI

InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

IUPAC InChI key

ALRHLSYJTWAHJZ-UHFFFAOYSA-N
3OH

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



3OH : Atoms of Molecule

Total Number of Atoms: 12
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 0.011 0.0 -1.068
2 O1 O O1 N N N 0 1.218 0.0 -1.132
3 O2 O O2 N N N 0 -0.72 0.0 -2.193
4 C2 C C2 N N N 0 -0.671 0.0 0.275
5 C3 C C3 N N N 0 0.383 0.0 1.383
6 O3 O O3 N N N 0 -0.263 0.0 2.657
7 HO2 H HO2 N N N 0 -0.282 0.0 -3.055
8 H21 H 1H2 N N N 0 -1.293 -0.89 0.366
9 H22 H 2H2 N N N 0 -1.293 0.89 0.366
10 H31 H 1H3 N N N 0 1.006 0.89 1.292
11 H32 H 2H3 N N N 0 1.006 -0.89 1.292
12 HO3 H HO3 N N N 0 0.434 0.0 3.325



3OH : Chemical Bonds

Total Number of Bonds: 11
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.21 N N
2 C1 O2 C O sing 1.34 N N
3 C1 C2 C C sing 1.51 N N
4 O2 HO2 O H sing 0.97 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 O3 C O sing 1.43 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 O3 HO3 O H sing 0.97 N N



3OH : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
3OH 1m33 Open in New Window Bound ligand 1 1
3OH 3s8h Open in New Window Bound ligand 2 1
3OH 5y8o Open in New Window Bound ligand 1 1
3OH 5y8p Open in New Window Bound ligand 1 1
3OH 6xb9 Open in New Window Bound ligand 12 1
3OH 7ms1 Open in New Window Bound ligand 1 1
3OH 7ms3 Open in New Window Bound ligand 1 1
3OH 7ms8 Open in New Window Bound ligand 1 1
3OH 7ms9 Open in New Window Bound ligand 5 1