Chemical Components in the PDB

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32S : Summary

Code

32S

One-letter code

X

Molecule name

(S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4H-selenopheno[3,2-b]pyrrol-6-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(4H-selenopheno[2,3-d]pyrrol-6-yl)propanoic acid

Formula

C9 H10 N2 O2 Se

Formal charge

0

Molecular weight

257.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1[se]ccc1nc2
SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2cc[se]c12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c[se]c2c1[nH]cc2CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[se]c2c1[nH]cc2C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1

IUPAC InChI key

RKIAGDNYTCWCNV-LURJTMIESA-N
32S

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2003-12-30

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



32S : Atoms of Molecule

Total Number of Atoms: 24
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 1.647 0.963 1.07
2 CA C CA S N N 0 2.4 -0.147 0.47
3 CB C CB N N N 0 1.669 -0.643 -0.779
4 CG C CG N Y N 0 0.34 -1.233 -0.382
5 CD2 C CD2 N Y N 0 -0.843 -0.537 -0.19
6 CE2 C CE2 N Y N 0 -1.842 -1.411 0.165
7 SEL SE SEL N Y N 0 -1.748 1.216 -0.202
8 CD1 C CD1 N Y N 0 0.079 -2.539 -0.153
9 NE1 N NE1 N Y N 0 -1.231 -2.665 0.183
10 CZ2 C CZ2 N Y N 0 -3.177 -0.878 0.416
11 CZ3 C CZ3 N Y N 0 -3.481 0.411 0.32
12 C C C N N N 0 3.778 0.33 0.089
13 O O O N N N 0 3.992 1.511 -0.049
14 OXT O OXT N N Y 0 4.768 -0.557 -0.097
15 H H H N N N 0 1.556 1.73 0.421
16 H2 H HN2 N N Y 0 0.742 0.653 1.392
17 HA H HA N N N 0 2.483 -0.961 1.19
18 HB1 H HB1 N N N 0 1.507 0.191 -1.461
19 HB2 H HB2 N N N 0 2.271 -1.405 -1.274
20 HD1 H HD1 N N N 0 0.793 -3.347 -0.224
21 HE1 H HE1 N N N 0 -1.675 -3.5 0.399
22 HZ2 H HZ2 N N N 0 -3.96 -1.569 0.695
23 HZ3 H HZ3 N N N 0 -4.431 0.897 0.484
24 HXT H HXT N N Y 0 5.634 -0.204 -0.34



32S : Chemical Bonds

Total Number of Bonds: 25
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 CB 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 CB CG C C sing 1.51 N N
8 CB HB1 C H sing 1.09 N N
9 CB HB2 C H sing 1.09 N N
10 CG CD2 C C sing 1.39 N Y
11 CG CD1 C C doub 1.35 N Y
12 CD2 CE2 C C doub 1.37 N Y
13 CD2 SEL C SE sing 1.97 N Y
14 CE2 NE1 C N sing 1.4 N Y
15 CE2 CZ2 C C sing 1.46 N Y
16 SEL CZ3 SE C sing 1.98 N Y
17 CD1 NE1 C N sing 1.36 N Y
18 CD1 HD1 C H sing 1.08 N N
19 NE1 HE1 N H sing 0.97 N N
20 CZ2 CZ3 C C doub 1.33 N Y
21 CZ2 HZ2 C H sing 1.08 N N
22 CZ3 HZ3 C H sing 1.08 N N
23 C O C O doub 1.21 N N
24 C OXT C O sing 1.34 N N
25 OXT HXT O H sing 0.97 N N



32S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
32S 1rmm Open in New Window Polymer component 1 1