Chemical Components in the PDB

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PEQ : Summary

Code

PEQ

One-letter code

X

Molecule name

L-PHOSPHOLACTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(phosphonooxy)propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-phosphonooxypropanoic acid

Formula

C3 H7 O6 P

Formal charge

0

Molecular weight

170.058 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OP(=O)(O)O)C
SMILES CACTVS 3.341 C[CH](O[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[C@H](O[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1

IUPAC InChI key

CSZRNWHGZPKNKY-REOHCLBHSA-N
PEQ

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PEQ : Atoms of Molecule

Total Number of Atoms: 17
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 -2.039 -0.37 -0.048
2 O1 O O1 N N N 0 -2.007 -1.261 -0.863
3 O2' O O2' N N N 0 -3.094 -0.249 0.773
4 C2 C C2 S N N 0 -0.895 0.606 0.047
5 C3 C C3 N N N 0 -1.383 2.004 -0.34
6 O2 O O2 N N N 0 0.149 0.203 -0.842
7 P P P N N N 0 1.456 -0.055 0.063
8 O1P O O1P N N N 0 1.75 1.155 0.863
9 O2P O O2P N N N 0 1.188 -1.299 1.05
10 O3P O O3P N N N 0 2.711 -0.386 -0.89
11 HO2 H HO2 N N N 0 -3.828 -0.875 0.713
12 H21 H 1H2 N N N 0 -0.516 0.624 1.069
13 H31 H 1H3 N N N 0 -1.762 1.986 -1.362
14 H32 H 2H3 N N N 0 -2.18 2.311 0.338
15 H33 H 3H3 N N N 0 -0.555 2.709 -0.271
16 HOP2 H 2HOP N N N 0 1.001 -2.064 0.49
17 HOP3 H 3HOP N N N 0 3.471 -0.534 -0.31



PEQ : Chemical Bonds

Total Number of Bonds: 16
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 O2 C O sing 1.43 N N
7 C2 H21 C H sing 1.09 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C3 H33 C H sing 1.09 N N
11 O2 P O P sing 1.61 N N
12 P O1P P O doub 1.48 N N
13 P O2P P O sing 1.61 N N
14 P O3P P O sing 1.61 N N
15 O2P HOP2 O H sing 0.97 N N
16 O3P HOP3 O H sing 0.97 N N



PEQ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
PEQ 1aqf Open in New Window Bound ligand 8 1
PEQ 3fj7 Open in New Window Bound ligand 2 1
PEQ 4umc Open in New Window Bound ligand 4 1