Chemical Components in the PDB

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IAS : Summary

Code

IAS

One-letter code

D

Molecule name

BETA-L-ASPARTIC ACID

Synonyms

L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 L-aspartic acid
OpenEye OEToolkits 1.7.2 (2S)-2-azanylbutanedioic acid

Formula

C4 H7 N O4

Formal charge

0

Molecular weight

133.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(N)C(=O)O
SMILES CACTVS 3.370 N[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 C(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

IUPAC InChI key

CKLJMWTZIZZHCS-REOHCLBHSA-N
IAS

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-beta-peptide, C-gamma linking

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



IAS : Atoms of Molecule

Total Number of Atoms: 16
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 -1.868 -0.18 -0.029
2 CA C CA S N N 0 -0.47 0.286 -0.344
3 CB C CB N N N 0 0.539 -0.58 0.413
4 CG C CG N N N 0 1.938 -0.195 0.0040
5 H H H N N N 0 -0.928 2.289 -0.467
6 H2 H H2 N N Y 0 -0.478 1.795 1.056
7 HA H HA N N N 0 -0.292 0.199 -1.416
8 HB2 H HB2 N N N 0 0.419 -0.425 1.485
9 HB3 H HB3 N N N 0 0.367 -1.63 0.176
10 HD2 H HD2 N N Y 0 3.869 -0.545 0.25
11 HXT H HXT N N N 0 -3.275 -1.517 -0.416
12 N N N N N N 0 -0.317 1.688 0.066
13 O O O N N N 0 -2.534 0.415 0.786
14 OD1 O OD1 N N N 0 2.109 0.681 -0.81
15 OD2 O OD2 N N Y 0 2.992 -0.826 0.543
16 OXT O OXT N N N 0 -2.374 -1.256 -0.652



IAS : Chemical Bonds

Total Number of Bonds: 15
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 CB C C sing 1.53 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 CB CG C C sing 1.51 N N
10 CB HB2 C H sing 1.09 N N
11 CB HB3 C H sing 1.09 N N
12 CG OD1 C O doub 1.21 N N
13 OXT HXT O H sing 0.97 N N
14 CG OD2 C O sing 1.34 N N
15 OD2 HD2 O H sing 0.97 N N



IAS : Used in PDB Entries

Total Number of PDB Entries: 58
Ligand Code PDB Entry ID Type Total Distinct
IAS 1at6 Open in New Window Polymer component 1 1
IAS 1c9p Open in New Window Polymer component 1 1
IAS 1dlg Open in New Window Polymer component 2 1
IAS 1dy5 Open in New Window Polymer component 2 1
IAS 1ejc Open in New Window Polymer component 1 1
IAS 1ejd Open in New Window Polymer component 2 1
IAS 1eyn Open in New Window Polymer component 1 1
IAS 1h0i Open in New Window Polymer component 4 2
IAS 1jg3 Open in New Window Polymer component 2 1
IAS 1lsq Open in New Window Polymer component 2 1
IAS 1q3g Open in New Window Polymer component 16 1
IAS 1rtu Open in New Window Polymer component 1 1
IAS 1ryw Open in New Window Polymer component 8 1
IAS 1w9v Open in New Window Polymer component 4 2
IAS 1wb0 Open in New Window Polymer component 2 2
IAS 1ybg Open in New Window Polymer component 4 1
IAS 2fi4 Open in New Window Polymer component 1 1
IAS 2fi5 Open in New Window Polymer component 1 1
IAS 2ftl Open in New Window Polymer component 1 1
IAS 2ftm Open in New Window Polymer component 1 1
IAS 2jv0 Open in New Window Polymer component 1 1
IAS 2z2c Open in New Window Polymer component 4 1
IAS 3ahs Open in New Window Polymer component 3 1
IAS 3kqa Open in New Window Polymer component 4 1
IAS 3kqj Open in New Window Polymer component 1 1
IAS 3kr6 Open in New Window Polymer component 1 1
IAS 3lth Open in New Window Polymer component 1 1
IAS 3spb Open in New Window Polymer component 4 1
IAS 3su9 Open in New Window Polymer component 1 1
IAS 3swa Open in New Window Polymer component 2 1
IAS 3swd Open in New Window Polymer component 12 1
IAS 3swi Open in New Window Polymer component 1 1
IAS 3swq Open in New Window Polymer component 1 1
IAS 3upk Open in New Window Polymer component 1 1
IAS 3v4t Open in New Window Polymer component 8 1
IAS 3v5v Open in New Window Polymer component 4 1
IAS 4e7b Open in New Window Polymer component 4 1
IAS 4e7c Open in New Window Polymer component 4 1
IAS 4e7d Open in New Window Polymer component 4 1
IAS 4e7e Open in New Window Polymer component 4 1
IAS 4e7f Open in New Window Polymer component 4 1
IAS 4e7g Open in New Window Polymer component 1 1
IAS 4eii Open in New Window Polymer component 1 1
IAS 4o0h Open in New Window Bound ligand 2 1
IAS 5gs4 Open in New Window Polymer component 1 1
IAS 5gtr Open in New Window Polymer component 1 1
IAS 6h9v Open in New Window Polymer component 2 1
IAS 6kdh Open in New Window Polymer component 1 1
IAS 6kdi Open in New Window Polymer component 1 1
IAS 6nb9 Open in New Window Polymer component 1 1
IAS 6pqf Open in New Window Polymer component 1 1
IAS 6s6y Open in New Window Bound ligand 2 1
IAS 6sav Open in New Window Polymer component 1 1
IAS 6sye Open in New Window Polymer component 1 1
IAS 6xa1 Open in New Window Polymer component 1 1
IAS 6zm5 Open in New Window Polymer component 1 1
IAS 6zm6 Open in New Window Polymer component 1 1
IAS 7k00 Open in New Window Polymer component 1 1