Chemical Components in the PDB

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QIL : Summary

Code

QIL

One-letter code

I

Molecule name

N-formyl-L-isoleucine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-formyl-L-isoleucine
OpenEye OEToolkits 1.7.2 (2S,3S)-2-formamido-3-methyl-pentanoic acid

Formula

C7 H13 N O3

Formal charge

0

Molecular weight

159.183 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1

IUPAC InChI key

IONXXIKCTQHZNC-WDSKDSINSA-N
QIL

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ILE

Defined at

2011-05-25

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



QIL : 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 C C C N N N 0 0.369 -1.188 -0.061
2 N N N N N N 0 1.316 1.005 -0.489
3 O O O N N N 0 1.189 -1.588 -0.854
4 CA C CA S N N 0 0.294 0.28 0.27
5 CB C CB S N N 0 -1.091 0.816 -0.099
6 CN C CN N N N 0 2.573 1.094 -0.012
7 CD1 C CD1 N N N 0 -3.516 0.771 0.502
8 CG1 C CG1 N N N 0 -2.148 0.147 0.783
9 CG2 C CG2 N N N 0 -1.383 0.506 -1.568
10 O1 O O1 N N N 0 2.859 0.574 1.046
11 OXT O OXT N N Y 0 -0.478 -2.052 0.521
12 HXT H HXT N N Y 0 -0.394 -2.983 0.274
13 H H H N N N 0 1.088 1.421 -1.335
14 HA H HA N N N 0 0.466 0.421 1.337
15 HB H HB N N N 0 -1.117 1.894 0.057
16 HD11 H HD11 N N N 0 -3.48 1.838 0.722
17 HD12 H HD12 N N N 0 -3.773 0.626 -0.547
18 HD13 H HD13 N N N 0 -4.268 0.295 1.13
19 HG12 H HG12 N N N 0 -2.183 -0.92 0.562
20 HG13 H HG13 N N N 0 -1.89 0.293 1.832
21 HN H HN N N N 0 3.327 1.628 -0.572
22 HG21 H HG21 N N N 0 -2.369 0.887 -1.831
23 HG22 H HG22 N N N 0 -0.63 0.982 -2.197
24 HG23 H HG23 N N N 0 -1.357 -0.573 -1.724



QIL : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C OXT C O sing 1.34 N N
2 N CA N C sing 1.46 N N
3 O C O C doub 1.21 N N
4 CA C C C sing 1.51 N N
5 CA HA C H sing 1.09 N N
6 CB CA C C sing 1.53 N N
7 CB CG2 C C sing 1.53 N N
8 CD1 HD12 C H sing 1.09 N N
9 CD1 CG1 C C sing 1.53 N N
10 CG1 CB C C sing 1.53 N N
11 CG1 HG13 C H sing 1.09 N N
12 CG2 HG21 C H sing 1.09 N N
13 CG2 HG22 C H sing 1.09 N N
14 H N H N sing 0.97 N N
15 HB CB H C sing 1.09 N N
16 HD11 CD1 H C sing 1.09 N N
17 HG12 CG1 H C sing 1.09 N N
18 HD13 CD1 H C sing 1.09 N N
19 HG23 CG2 H C sing 1.09 N N
20 CN N C N sing 1.35 N N
21 CN O1 C O doub 1.21 N N
22 HN CN H C sing 1.08 N N
23 OXT HXT O H sing 0.97 N N



QIL : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QIL 1al4 Open in New Window Polymer component 0 1
QIL 1alz Open in New Window Polymer component 1 1