Chemical Components in the PDB

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CHP : Summary

Code

CHP

One-letter code

G

Molecule name

3-CHLORO-4-HYDROXYPHENYLGLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-2-(3-chloro-4-hydroxy-phenyl)ethanoic acid

Formula

C8 H8 Cl N O3

Formal charge

0

Molecular weight

201.607 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1O)C(C(=O)O)N
SMILES CACTVS 3.341 N[CH](C(O)=O)c1ccc(O)c(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(C(=O)O)N)Cl)O
Canonical SMILES CACTVS 3.341 N[C@H](C(O)=O)c1ccc(O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[C@@H](C(=O)O)N)Cl)O

IUPAC InChI

InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1

IUPAC InChI key

FLZDFFKRJPLFGS-ZETCQYMHSA-N
CHP

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

GLY

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



CHP : 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 N N N N N N 0 0.106 1.917 2.323
2 CA C CA S N N 0 -0.537 0.611 2.123
3 C C C N N N 0 0.302 -0.465 2.759
4 O O O N N N 0 1.501 -0.332 2.831
5 OXT O OXT N N Y 0 -0.28 -1.572 3.246
6 C1 C C1 N Y N 0 -0.672 0.338 0.647
7 C2 C C2 N Y N 0 0.455 0.285 -0.149
8 C3 C C3 N Y N 0 0.335 0.029 -1.503
9 CL3 CL CL3 N N N 0 1.752 -0.043 -2.503
10 C4 C C4 N Y N 0 -0.92 -0.164 -2.061
11 O4 O O4 N N N 0 -1.042 -0.411 -3.393
12 C5 C C5 N Y N 0 -2.05 -0.105 -1.259
13 C6 C C6 N Y N 0 -1.924 0.145 0.092
14 H H 1HN N N N 0 1.013 1.863 1.883
15 H2 H 2HN N N Y 0 -0.431 2.589 1.796
16 HA H HA N N N 0 -1.526 0.62 2.583
17 HXT H HXT N N Y 0 0.259 -2.263 3.654
18 HC2 H H2 N N N 0 1.432 0.436 0.285
19 HO4 H HO4 N N N 0 -1.135 0.446 -3.829
20 H5 H H5 N N N 0 -3.028 -0.256 -1.692
21 H6 H H6 N N N 0 -2.803 0.191 0.717



CHP : 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 CL3 C CL sing 1.74 N N
15 C3 C4 C C doub 1.39 N Y
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



CHP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CHP 1dsr Open in New Window Polymer component 1 1