Chemical Components in the PDB

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OLD : Summary

Code

OLD

One-letter code

H

Molecule name

3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[3-[2-(4-bromophenyl)-2-oxo-ethyl]imidazol-4-yl]propanoic acid

Formula

C14 H14 Br N3 O3

Formal charge

0

Molecular weight

352.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)Br

IUPAC InChI

InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1

IUPAC InChI key

QGUBYQXILROAQX-LBPRGKRZSA-N
OLD

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

HIS

Defined at

2009-06-26

Last modified at

2012-10-12

Status

Released

Obsoleted

Not Assigned



OLD : Atoms of Molecule

Total Number of Atoms: 35
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 4.604 -1.347 1.108
2 CA C CA S N N 0 3.403 -1.397 0.265
3 CB C CB N N N 0 3.601 -0.501 -0.959
4 CG C CG N Y N 0 3.718 0.935 -0.517
5 CD2 C CD2 N Y N 0 4.838 1.56 -0.108
6 ND1 N ND1 N Y N 0 2.707 1.856 -0.459
7 CE1 C CE1 N Y N 0 3.244 3.011 -0.011
8 NE2 N NE2 N Y N 0 4.519 2.827 0.197
9 CH C CH N N N 0 1.304 1.63 -0.817
10 CG1 C CG1 N Y N 0 -0.86 0.729 0.258
11 CD1 C CD1 N Y N 0 -1.544 0.961 -0.94
12 CE3 C CE3 N Y N 0 -2.885 0.655 -1.034
13 CD3 C CD3 N Y N 0 -1.543 0.188 1.352
14 CE2 C CE2 N Y N 0 -2.885 -0.108 1.245
15 CZ C CZ N Y N 0 -3.555 0.119 0.054
16 BR BR BR N N N 0 -5.394 -0.297 -0.086
17 C9 C C9 N N N 0 0.572 1.048 0.364
18 O2 O O2 N N N 0 1.164 0.841 1.402
19 C C C N N N 0 3.163 -2.816 -0.185
20 O O O N N N 0 4.067 -3.618 -0.16
21 OXT O OXT N N Y 0 1.947 -3.188 -0.613
22 HN H HN N N N 0 4.474 -1.88 1.955
23 HNA H HNA N N Y 0 5.416 -1.667 0.601
24 HA H HA N N N 0 2.543 -1.047 0.836
25 HB H HB N N N 0 4.511 -0.795 -1.482
26 HBA H HBA N N N 0 2.748 -0.606 -1.629
27 HD2 H HD2 N N N 0 5.822 1.119 -0.037
28 HHA H HHA N N N 0 1.25 0.937 -1.656
29 HE1 H HE1 N N N 0 2.708 3.935 0.146
30 HH H HH N N N 0 0.844 2.578 -1.098
31 HD1 H HD1 N N N 0 -1.024 1.379 -1.789
32 HE3 H HE3 N N N 0 -3.415 0.834 -1.958
33 HD3 H HD3 N N N 0 -1.02 0.002 2.278
34 HE2 H HE2 N N N 0 -3.414 -0.525 2.089
35 HOXT H HOXT N N Y 0 1.842 -4.108 -0.891



OLD : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CA N C N sing 1.47 N N
2 N HN N H sing 1.01 N N
3 N HNA N H sing 1.01 N N
4 CB CA C C sing 1.53 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 CG CB C C sing 1.51 N N
8 CB HB C H sing 1.09 N N
9 CB HBA C H sing 1.09 N N
10 CD2 CG C C doub 1.35 N Y
11 CG ND1 C N sing 1.37 N Y
12 NE2 CD2 N C sing 1.34 N Y
13 CD2 HD2 C H sing 1.08 N N
14 CE1 ND1 C N sing 1.35 N Y
15 ND1 CH N C sing 1.47 N N
16 NE2 CE1 N C doub 1.3 N Y
17 CE1 HE1 C H sing 1.08 N N
18 C9 CH C C sing 1.51 N N
19 CH HH C H sing 1.09 N N
20 CH HHA C H sing 1.09 N N
21 CD1 CG1 C C doub 1.4 N Y
22 CG1 CD3 C C sing 1.4 N Y
23 CG1 C9 C C sing 1.47 N N
24 CE3 CD1 C C sing 1.38 N Y
25 CD1 HD1 C H sing 1.08 N N
26 CE3 CZ C C doub 1.39 N Y
27 CE3 HE3 C H sing 1.08 N N
28 CE2 CD3 C C doub 1.38 N Y
29 CD3 HD3 C H sing 1.08 N N
30 CZ CE2 C C sing 1.39 N Y
31 CE2 HE2 C H sing 1.08 N N
32 CZ BR C BR sing 1.89 N N
33 O2 C9 O C doub 1.21 N N
34 O C O C doub 1.21 N N
35 C OXT C O sing 1.34 N N
36 OXT HOXT O H sing 0.97 N N



OLD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OLD 3u8i Open in New Window Polymer component 2 1