Chemical Components in the PDB

pdbe.org/chem
spacer

GHP : Summary

Code

GHP

One-letter code

G

Molecule name

(2R)-amino(4-hydroxyphenyl)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-amino(4-hydroxyphenyl)ethanoic acid
OpenEye OEToolkits 1.7.0 (2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoic acid

Formula

C8 H9 N O3

Formal charge

0

Molecular weight

167.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)c1ccc(O)cc1
SMILES CACTVS 3.370 N[CH](C(O)=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(C(=O)O)N)O
Canonical SMILES CACTVS 3.370 N[C@@H](C(O)=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1[C@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1

IUPAC InChI key

LJCWONGJFPCTTL-SSDOTTSWSA-N
GHP

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLY

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



GHP : Atoms of Molecule

Total Number of Atoms: 21
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 -2.32 -0.382 -0.33
2 C1 C C1 N Y N 0 -0.043 0.1 0.47
3 C2 C C2 N Y N 0 0.736 -0.926 0.972
4 C3 C C3 N Y N 0 2.08 -0.992 0.658
5 C4 C C4 N Y N 0 2.647 -0.028 -0.163
6 C5 C C5 N Y N 0 1.863 1.0 -0.666
7 C6 C C6 N Y N 0 0.519 1.059 -0.353
8 CA C CA R N N 0 -1.508 0.169 0.814
9 H H HN1 N N N 0 -1.722 2.134 0.238
10 H2 H HN2 N N Y 0 -2.851 1.635 1.351
11 H3 H H3 N N N 0 2.688 -1.793 1.051
12 H5 H H5 N N N 0 2.303 1.752 -1.305
13 H6 H H6 N N N 0 -0.093 1.856 -0.749
14 HA H HA N N N 0 -1.699 -0.419 1.712
15 HC2 H H2 N N N 0 0.294 -1.676 1.611
16 HO4 H HO4 N N N 0 4.161 -0.6 -1.272
17 HXT H HXT N N Y 0 -2.983 -2.015 -1.229
18 N N N N N N 0 -1.889 1.567 1.056
19 O O O N N N 0 -2.851 0.371 -1.111
20 O4 O O4 N N N 0 3.969 -0.09 -0.474
21 OXT O OXT N N Y 0 -2.453 -1.709 -0.48



GHP : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA C1 C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 OXT HXT O H sing 0.97 N N
10 C1 C2 C C doub 1.38 N Y
11 C1 C6 C C sing 1.38 N Y
12 C2 C3 C C sing 1.38 N Y
13 C2 HC2 C H sing 1.08 N N
14 C3 C4 C C doub 1.39 N Y
15 C3 H3 C H sing 1.08 N N
16 C4 O4 C O sing 1.36 N N
17 C4 C5 C C sing 1.39 N Y
18 O4 HO4 O H sing 0.97 N N
19 C5 C6 C C doub 1.38 N Y
20 C5 H5 C H sing 1.08 N N
21 C6 H6 C H sing 1.08 N N



GHP : Used in PDB Entries

Total Number of PDB Entries: 42
Ligand Code PDB Entry ID Type Total Distinct
GHP 1aa5 Open in New Window Polymer component 4 2
GHP 1c0q Open in New Window Polymer component 4 2
GHP 1c0r Open in New Window Polymer component 4 2
GHP 1dsr Open in New Window Polymer component 2 2
GHP 1fvm Open in New Window Polymer component 12 2
GHP 1gac Open in New Window Polymer component 4 2
GHP 1ghg Open in New Window Polymer component 8 2
GHP 1go6 Open in New Window Polymer component 16 2
GHP 1hh3 Open in New Window Polymer component 8 2
GHP 1hha Open in New Window Polymer component 8 2
GHP 1hhc Open in New Window Polymer component 8 2
GHP 1hhf Open in New Window Polymer component 8 2
GHP 1hhu Open in New Window Polymer component 8 2
GHP 1hhy Open in New Window Polymer component 4 2
GHP 1hhz Open in New Window Polymer component 6 2
GHP 1pn3 Open in New Window Polymer component 4 2
GHP 1pnv Open in New Window Polymer component 2 2
GHP 1qd8 Open in New Window Polymer component 4 2
GHP 1rrv Open in New Window Polymer component 4 2
GHP 1sho Open in New Window Polymer component 4 2
GHP 1w7q Open in New Window Polymer component 6 1
GHP 1w7r Open in New Window Polymer component 8 1
GHP 2xad Open in New Window Polymer component 12 3
GHP 3mg9 Open in New Window Polymer component 6 3
GHP 3mgb Open in New Window Polymer component 6 3
GHP 3rul Open in New Window Polymer component 8 2
GHP 3rum Open in New Window Polymer component 6 3
GHP 3run Open in New Window Polymer component 2 2
GHP 3vfj Open in New Window Polymer component 3 3
GHP 3vfk Open in New Window Polymer component 3 3
GHP 4eec Open in New Window Polymer component 2 2
GHP 4mfl Open in New Window Polymer component 3 3
GHP 4mfp Open in New Window Polymer component 3 3
GHP 4mfq Open in New Window Polymer component 3 3
GHP 4pjz Open in New Window Polymer component 3 3
GHP 4pk0 Open in New Window Polymer component 3 3
GHP 5awv Open in New Window Polymer component 24 3
GHP 5m2h Open in New Window Polymer component 4 2
GHP 5m2k Open in New Window Polymer component 4 2
GHP 6tov Open in New Window Polymer component 3 3
GHP 7c4u Open in New Window Polymer component 4 2
GHP 7c4v Open in New Window Polymer component 4 2