Chemical Components in the PDB

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FWL : Summary

Code

FWL

One-letter code

X

Molecule name

3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-2-iodanyl-1~{H}-pyrrol-3-yl]propanoic acid

Formula

C10 H13 I N2 O4

Formal charge

0

Molecular weight

352.126 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)c1c(c([nH]c1I)CN)CC(=O)O
Canonical SMILES CACTVS 3.385 NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)O)c1c(c([nH]c1I)CN)CC(=O)O

IUPAC InChI

InChI=1S/C10H13IN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)

IUPAC InChI key

SQCPKOTYDSJOKL-UHFFFAOYSA-N
FWL

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-25

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned



FWL : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CHA C C1 N N N 0 -2.44 3.098 -0.291
2 C1A C C2 N Y N 0 -1.395 2.036 -0.065
3 C2A C C3 N Y N 0 -1.62 0.792 0.404
4 C3A C C4 N Y N 0 -0.377 0.131 0.461
5 C4A C C5 N Y N 0 0.561 0.996 0.023
6 NA N N1 N Y N 0 -0.058 2.165 -0.306
7 C5A C C6 N N N 0 -2.956 0.216 0.798
8 C6A C C7 N N N 0 -3.59 -0.444 -0.4
9 O1A O O1 N N N 0 -3.017 -0.446 -1.463
10 O2A O O2 N N N 0 -4.793 -1.029 -0.285
11 C7A C C8 N N N 0 -0.14 -1.283 0.925
12 C8A C C9 N N N 0 -0.251 -2.236 -0.267
13 C9A C C10 N N N 0 -0.014 -3.65 0.197
14 O3A O O3 N N N 0 0.22 -3.873 1.362
15 O4A O O4 N N N 0 -0.062 -4.663 -0.683
16 N1 N N2 N N N 0 -2.769 3.741 0.988
17 I4A I I1 N N N 0 2.614 0.607 -0.13
18 H1 H H1 N N N 0 -2.054 3.845 -0.985
19 H2 H H2 N N N 0 -3.337 2.642 -0.71
20 H3 H H3 N N N 0 0.38 2.959 -0.65
21 H4 H H4 N N N 0 -2.815 -0.522 1.587
22 H5 H H5 N N N 0 -3.604 1.015 1.158
23 H6 H H6 N N N 0 -5.159 -1.439 -1.08
24 H7 H H7 N N N 0 0.856 -1.36 1.36
25 H8 H H8 N N N 0 -0.886 -1.55 1.674
26 H9 H H9 N N N 0 -1.247 -2.159 -0.702
27 H10 H H10 N N N 0 0.495 -1.97 -1.016
28 H11 H H11 N N N 0 0.097 -5.552 -0.338
29 H12 H H12 N N N 0 -1.942 4.116 1.428
30 H13 H H13 N N N 0 -3.468 4.457 0.863



FWL : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 I4A C4A I C sing 2.1 N N
2 NA C4A N C sing 1.36 N Y
3 NA C1A N C sing 1.36 N Y
4 N1 CHA N C sing 1.47 N N
5 C4A C3A C C doub 1.35 N Y
6 CHA C1A C C sing 1.51 N N
7 C1A C2A C C doub 1.35 N Y
8 C3A C2A C C sing 1.41 N Y
9 C3A C7A C C sing 1.51 N N
10 C2A C5A C C sing 1.51 N N
11 C7A C8A C C sing 1.53 N N
12 O1A C6A O C doub 1.21 N N
13 C8A C9A C C sing 1.51 N N
14 C5A C6A C C sing 1.51 N N
15 O3A C9A O C doub 1.21 N N
16 C9A O4A C O sing 1.34 N N
17 C6A O2A C O sing 1.34 N N
18 CHA H1 C H sing 1.09 N N
19 CHA H2 C H sing 1.09 N N
20 NA H3 N H sing 0.97 N N
21 C5A H4 C H sing 1.09 N N
22 C5A H5 C H sing 1.09 N N
23 O2A H6 O H sing 0.97 N N
24 C7A H7 C H sing 1.09 N N
25 C7A H8 C H sing 1.09 N N
26 C8A H9 C H sing 1.09 N N
27 C8A H10 C H sing 1.09 N N
28 O4A H11 O H sing 0.97 N N
29 N1 H12 N H sing 1.01 N N
30 N1 H13 N H sing 1.01 N N



FWL : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
FWL 7ccy Open in New Window Bound ligand 1 1
FWL 7cd0 Open in New Window Bound ligand 1 1